N-Boc-pyrrolidine - CAS 86953-79-9

Catalog:	BB038140
Product Name:	N-Boc-pyrrolidine
CAS:	86953-79-9
Synonyms:	tert-butyl pyrrolidine-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl pyrrolidine-1-carboxylate
Description:	N-Boc-pyrrolidine (CAS# 86953-79-9) is a boc-protected cyclic amine used as a building block in the preparation of diastereomers by usually undergoing α'-lithiations and electrophilic substitution reactions.
Molecular Weight:	171.24
Molecular Formula:	C9H17NO2
Canonical SMILES:	CC(C)(C)OC(=O)N1CCCC1
InChI:	InChI=1S/C9H17NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H2,1-3H3
InChI Key:	LPQZERIRKRYGGM-UHFFFAOYSA-N
Boiling Point:	80 °C (0.2 mmHg)
Purity:	95 %
Density:	0.977 g/cm³
MDL:	MFCD00216581
LogP:	1.95520

Publication Number	Title	Priority Date
WO-2021121390-A1	Heterocyclic compound, and pharmaceutical composition thereof, preparation method therefor, intermediate thereof and application thereof	20191220
US-2021191268-A1	Resist composition and method of forming resist pattern	20191218
US-2021181632-A1	Resist composition and method of forming resist pattern	20191211
US-2021181633-A1	Resist composition and method of forming resist pattern	20191211
US-2021181634-A1	Resist composition and method of forming resist pattern	20191211

PMID	Publication Date	Title	Journal
22531651	20120528	Ambient temperature zincation of N-Boc pyrrolidine and its solvent dependency	Chemical communications (Cambridge, England)
21766880	20110902	Silyl fluoride electrophiles for the enantioselective synthesis of silylated pyrrolidine catalysts	The Journal of organic chemistry
21714542	20110805	Enantioselective, palladium-catalyzed α-arylation of N-Boc pyrrolidine: in situ react IR spectroscopic monitoring, scope, and synthetic applications	The Journal of organic chemistry
20936816	20101103	Asymmetric deprotonation using s-BuLi or i-PrLi and chiral diamines in THF: the diamine matters	Journal of the American Chemical Society
20469892	20100618	Regioselective and stereoselective copper(I)-promoted allylation and conjugate addition of N-Boc-2-lithiopyrrolidine and N-Boc-2-lithiopiperidine	The Journal of organic chemistry

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	166
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	171.125928785
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	171.125928785
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.6