CAS 1369768-29-5

1 2D Structure

CAS 1369768-29-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,2S)-2-(3-fluorophenyl)-2-(hydroxymethyl)cyclopropyl]methyl acetate

2.1.2 InChI

InChI=1S/C13H15FO3/c1-9(16)17-7-11-6-13(11,8-15)10-3-2-4-12(14)5-10/h2-5,11,15H,6-8H2,1H3/t11-,13+/m0/s1

2.1.3 InChI Key

VXNBTSLXRMFPQE-WCQYABFASA-N

2.1.4 Canonical SMILES

CC(=O)OCC1CC1(CO)C2=CC(=CC=C2)F

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1C[C@@]1(CO)C2=CC(=CC=C2)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl2118783

2. 1,2-yclopropanedimethanl, 1-(3-luorophenyl)-, 2-cetate, (1s,2r)-

3. 1369768-29-5

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₅FO₃
Molecular Weight	238.25 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	46.5
Heavy Atom Count	17
Formal Charge	0
Complexity	294
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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