2-(Boc-aminomethyl)azetidine - CAS 99724-21-7

Catalog:	BB042328
Product Name:	2-(Boc-aminomethyl)azetidine
CAS:	99724-21-7
Synonyms:	N-(2-azetidinylmethyl)carbamic acid tert-butyl ester; tert-butyl N-(azetidin-2-ylmethyl)carbamate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl N-(azetidin-2-ylmethyl)carbamate
Description:	2-(Boc-aminomethyl)azetidine (CAS# 99724-21-7) is a useful research chemical.
Molecular Weight:	186.25
Molecular Formula:	C9H18N2O2
Canonical SMILES:	CC(C)(C)OC(=O)NCC1CCN1
InChI:	InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-7-4-5-10-7/h7,10H,4-6H2,1-3H3,(H,11,12)
InChI Key:	QMZBFSZZEGSSPH-UHFFFAOYSA-N
Boiling Point:	247.9 °C at 760 mmHg
Density:	1.04 g/cm³
Appearance:	White to yellow solid
LogP:	1.59270

Publication Number	Title	Priority Date
US-2020055874-A1	INHIBITORS OF KEAP1-Nrf2 PROTEIN-PROTEIN INTERACTION	20180820
WO-2020041169-A2	Inhibitors of keap1-nrf2 protein-protein interaction	20180820
US-10947252-B2	Inhibitors of KEAP1-Nrf2 protein-protein interaction	20180820
EP-3833662-A2	Inhibitors of keap1-nrf2 protein-protein interaction	20180820
KR-20210047895-A	KEAP1-Nrf2 protein interaction inhibitor	20180820

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tert-Butyl (R)-3-(piperidin-3-yl)azetidine-1-carboxylate

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	187
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	186.136827821
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	186.136827821
Rotatable Bond Count:	4
Topological Polar Surface Area:	50.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7