1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

propan-2-yl (2R)-2-[[(2R,5R)-2-carbamoyl-4-methyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl]oxy]-2-fluoroacetate

2.1.2 InChI

InChI=1S/C13H18FN3O5/c1-6(2)21-12(19)10(14)22-17-9-5-16(13(17)20)8(11(15)18)4-7(9)3/h4,6,8-10H,5H2,1-3H3,(H2,15,18)/t8-,9+,10+/m1/s1

2.1.3 InChI Key

OMNVFPBGXYKTDB-UTLUCORTSA-N

2.1.4 Canonical SMILES

CC1=CC(N2CC1N(C2=O)OC(C(=O)OC(C)C)F)C(=O)N

2.1.5 Isomeric SMILES

CC1=C[C@@H](N2C[C@@H]1N(C2=O)O[C@@H](C(=O)OC(C)C)F)C(=O)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Gtpl10781

2. Etx0282

3. Etx-0282

2.3 Create Date

2020-06-20

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈FN₃O₅
Molecular Weight	315.30 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	315.12304885 g/mol
Monoisotopic Mass	315.12304885 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	536
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

ETX0282