CAS 1192651-49-2

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-oxo-6-phenylmethoxy-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

2.1.2 InChI

InChI=1S/C14H17N3O3/c15-13(18)12-7-6-11-8-16(12)14(19)17(11)20-9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H2,15,18)

2.1.3 InChI Key

HYTSWLKLRKLRHK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(N2CC1N(C2=O)OCC3=CC=CC=C3)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl994729

2. Benzyloxy)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₁₇N₃O₃
Molecular Weight	275.30 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	275.12699141 g/mol
Monoisotopic Mass	275.12699141 g/mol
Topological Polar Surface Area	75.9 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	395
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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