(2S)-2-cyano-3-phenylpropanoate

C10H8NO2- — CID 6928308

IUPAC(2S)-2-cyano-3-phenylpropanoate
SMILESN#C[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/p-1/t9-/m0/s1
InChIKeyVKFDROJPHCZDTC-VIFPVBQESA-M
MW174.18 g/mol
LogP0.12
Rot. Bonds3

About (2S)-2-cyano-3-phenylpropanoate

(2S)-2-cyano-3-phenylpropanoate (PubChem CID 6928308) has the molecular formula C10H8NO2- and a molecular weight of 174.18 g/mol. Its IUPAC name is (2S)-2-cyano-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-cyano-3-phenylpropanoate
PubChem CID6928308
Molecular FormulaC10H8NO2-
Molecular Weight174.18 g/mol
Exact Mass174.06
IUPAC Name(2S)-2-cyano-3-phenylpropanoate
SMILESN#C[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/p-1/t9-/m0/s1
InChIKeyVKFDROJPHCZDTC-VIFPVBQESA-M
XLogP0.12
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.18
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303
2-cyano-3-(4-nitrophenyl)propanoate
CID 20500779
4-(2-cyano-3-phenylpropanoyl)benzonitrile
CID 59504813
disodium;2-benzylpropanedioate
CID 141289309
(2S)-2-(dihydroxyamino)-3-phenylpropanoate
CID 46878439
2-cyano-N-(2-hydroxypropyl)-3-phenylpropanamide
CID 107857151
(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
2-benzyl-3-(2,2-dimethylpyrrolidin-1-yl)-3-oxopropanenitrile
CID 63217774
(2S)-2,3-diphenylpropanoate
CID 6993748
potassium 2-amino-3-phenylpropanoate
CID 23692488
copper bis((2S)-2-amino-3-phenylpropanoate)
CID 12989540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-phenylpropanoate?
The IUPAC name of (2S)-2-cyano-3-phenylpropanoate (CID 6928308) is (2S)-2-cyano-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-cyano-3-phenylpropanoate?
The canonical SMILES for (2S)-2-cyano-3-phenylpropanoate is N#C[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-cyano-3-phenylpropanoate?
The InChIKey is VKFDROJPHCZDTC-VIFPVBQESA-M. The full InChI is InChI=1S/C10H9NO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6H2,(H,12,13)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-cyano-3-phenylpropanoate?
(2S)-2-cyano-3-phenylpropanoate has a molecular weight of 174.18 g/mol, XLogP of 0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-phenylpropanoate is sourced from PubChem (CID 6928308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).