(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one

C11H12ClNO2 — CID 146840720

IUPAC(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one
SMILESN[C@]1(c2ccccc2Cl)CCCOC1=O
InChIInChI=1S/C11H12ClNO2/c12-9-5-2-1-4-8(9)11(13)6-3-7-15-10(11)14/h1-2,4-5H,3,6-7,13H2/t11-/m0/s1
InChIKeySGBWJTXFAUPFAP-NSHDSACASA-N
MW225.68 g/mol
LogP1.83
Rot. Bonds1

About (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one

(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one (PubChem CID 146840720) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one
PubChem CID146840720
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one
SMILESN[C@]1(c2ccccc2Cl)CCCOC1=O
InChIInChI=1S/C11H12ClNO2/c12-9-5-2-1-4-8(9)11(13)6-3-7-15-10(11)14/h1-2,4-5H,3,6-7,13H2/t11-/m0/s1
InChIKeySGBWJTXFAUPFAP-NSHDSACASA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-(2-chlorophenyl)cyclohexan-1-one;hydrochloride
CID 25195026
trans-(2R,6S)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;hydrochloride
CID 169441930
2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 145314644
cis-(2R,6R)-2-amino-2-(2-chlorophenyl)-6-hydroxycyclohexan-1-one;cis-(2S,6S)-2-amino-2-(2-chlorophenyl)-6-methylcyclohexan-1-one
CID 157474660
6-amino-6-(2-chlorophenyl)-3-deuteriocyclohex-2-en-1-one
CID 140823434
6-amino-6-(2-chlorophenyl)-3,4,4-trideuteriocyclohex-2-en-1-one
CID 140823419
3-amino-3-(2-chlorophenyl)cyclobutan-1-one
CID 115020473
(5R,8aR)-5-amino-5-(2-chlorophenyl)-3-phenyl-6,7,8,8a-tetrahydro-3H-1,4-benzoxazin-2-one
CID 153339130
2-(2-chlorophenyl)-2-phenyloxolane
CID 23016058
1-chloro-2-[1-(2-chlorophenyl)cyclopentyl]benzene
CID 142095779
1-[1-(2-chlorophenyl)cyclopropyl]cyclopropan-1-amine
CID 83673850
2-(2-chlorophenyl)-7-oxaspiro[3.5]nonan-2-amine
CID 65006357

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one?
The IUPAC name of (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one (CID 146840720) is (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one.
What is the SMILES notation for (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one?
The canonical SMILES for (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one is N[C@]1(c2ccccc2Cl)CCCOC1=O.
What is the InChIKey of (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one?
The InChIKey is SGBWJTXFAUPFAP-NSHDSACASA-N. The full InChI is InChI=1S/C11H12ClNO2/c12-9-5-2-1-4-8(9)11(13)6-3-7-15-10(11)14/h1-2,4-5H,3,6-7,13H2/t11-/m0/s1.
What are the key properties of (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one?
(3S)-3-amino-3-(2-chlorophenyl)oxan-2-one has a molecular weight of 225.68 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(2-chlorophenyl)oxan-2-one is sourced from PubChem (CID 146840720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).