(3S)-3-cyano-3-(4-methoxyphenyl)propanoate

C11H10NO3- — CID 7350517

IUPAC(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](C#N)CC(=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1
InChIKeyFZDMDZGSRLDCCR-SECBINFHSA-M
MW204.20 g/mol
LogP0.44
Rot. Bonds4

About (3S)-3-cyano-3-(4-methoxyphenyl)propanoate

(3S)-3-cyano-3-(4-methoxyphenyl)propanoate (PubChem CID 7350517) has the molecular formula C11H10NO3- and a molecular weight of 204.20 g/mol. Its IUPAC name is (3S)-3-cyano-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
PubChem CID7350517
Molecular FormulaC11H10NO3-
Molecular Weight204.20 g/mol
Exact Mass204.07
IUPAC Name(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc([C@@H](C#N)CC(=O)[O-])cc1
InChIInChI=1S/C11H11NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1
InChIKeyFZDMDZGSRLDCCR-SECBINFHSA-M
XLogP0.44
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.20
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
potassium (3S)-3-cyano-3-phenylpropanoate
CID 44817960
(2R)-2-(4-methoxyphenyl)butanedioate
CID 6941687
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
2-(4-methoxyphenyl)-3-nitropropanenitrile
CID 102279648
3-(4-methoxyphenyl)-2-(4-nitrophenyl)propanenitrile
CID 71721505
(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
4-(4-methoxyphenyl)-4-oxo-2-(3,4,5-trimethoxyphenyl)butanenitrile
CID 10498394
[3-cyano-3-(4-methoxyphenyl)propyl] 3-oxobutanoate
CID 54254921
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
(2S)-2-(4-fluorophenyl)-4-(3-methoxyphenyl)-4-oxobutanenitrile
CID 1483901

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyano-3-(4-methoxyphenyl)propanoate?
The IUPAC name of (3S)-3-cyano-3-(4-methoxyphenyl)propanoate (CID 7350517) is (3S)-3-cyano-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for (3S)-3-cyano-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for (3S)-3-cyano-3-(4-methoxyphenyl)propanoate is COc1ccc([C@@H](C#N)CC(=O)[O-])cc1.
What is the InChIKey of (3S)-3-cyano-3-(4-methoxyphenyl)propanoate?
The InChIKey is FZDMDZGSRLDCCR-SECBINFHSA-M. The full InChI is InChI=1S/C11H11NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1.
What are the key properties of (3S)-3-cyano-3-(4-methoxyphenyl)propanoate?
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate has a molecular weight of 204.20 g/mol, XLogP of 0.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyano-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 7350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).