N-(3-Formylbicyclo[1.1.1]pent-1-yl)-1,1-Dimethylethyl Ester Carbamic Acid - CAS 1638771-06-8

Catalog:	BB064590
Product Name:	N-(3-Formylbicyclo[1.1.1]pent-1-yl)-1,1-Dimethylethyl Ester Carbamic Acid
CAS:	1638771-06-8
Synonyms:	tert-Butyl (3-Formylbicyclo[1.1.1] pentan-1-yl)carbamate;3-(Boc-amino)-bicyclo[1.1.1]pentane-1-carbaldehyde

Technical Data

IUPAC Name:	tert-butyl N-(3-formyl-1-bicyclo[1.1.1]pentanyl)carbamate
Description:	Used in the preparation of bicyclic compounds that are useful as EP4 receptor antagonists in the treatment of cancer
Molecular Weight:	211.26
Molecular Formula:	C11H17NO3
Canonical SMILES:	CC(C)(C)OC(=O)NC12CC(C1)(C2)C=O
InChI:	InChI=1S/C11H17NO3/c1-9(2,3)15-8(14)12-11-4-10(5-11,6-11)7-13/h7H,4-6H2,1-3H3,(H,12,14)
InChI Key:	XIUDXZJLBOFVKS-UHFFFAOYSA-N
References:	Bravo, Y., et al. PCT Int. Appl. (2018), WO 2018195123 A1 20181025..

Complexity:	297
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.1208434
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	211.1208434
Rotatable Bond Count:	4
Topological Polar Surface Area:	55.4Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7