tert-Butyl (7R)-7-methyl-1,4-diazepane-1-carboxylate - CAS 1638743-92-6

Catalog:	BB057711
Product Name:	tert-Butyl (7R)-7-methyl-1,4-diazepane-1-carboxylate
CAS:	1638743-92-6
Synonyms:	tert-butyl (7R)-7-methyl-1,4-diazepane-1-carboxylate; (R)-4-BOC-5-METHYL-1,4-DIAZEPANE; (R)-tert-Butyl 7-methyl-1,4-diazepane-1-carboxylate; (5R)-4-Boc-5-methyl-1,4-diazepane

Technical Data

IUPAC Name:	tert-butyl (7R)-7-methyl-1,4-diazepane-1-carboxylate
Description:	tert-Butyl (7R)-7-methyl-1,4-diazepane-1-carboxylate is used as a reactant in the preparation of Suvorexant, a medication for the treatment of insomnia.
Molecular Weight:	214.3
Molecular Formula:	C11H22N2O2
Canonical SMILES:	CC1CCNCCN1C(=O)OC(C)(C)C
InChI:	InChI=1S/C11H22N2O2/c1-9-5-6-12-7-8-13(9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m1/s1
InChI Key:	DUYDMHWWVXLFDB-SECBINFHSA-N
References:	Barth, Roland, et al. PCT Int. Appl., WO 2016020406 A1 20160211 (2016).

Complexity:	223
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	214.168127949
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.168127949
Rotatable Bond Count:	2
Topological Polar Surface Area:	41.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2