[(S)-cyano-(3-methylphenyl)methyl] propanoate

C12H13NO2 — CID 76850681

IUPAC[(S)-cyano-(3-methylphenyl)methyl] propanoate
SMILESCCC(=O)O[C@H](C#N)c1cccc(C)c1
InChIInChI=1S/C12H13NO2/c1-3-12(14)15-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyMRALCGROAWRBLS-LLVKDONJSA-N
MW203.24 g/mol
LogP2.51
Rot. Bonds3

About [(S)-cyano-(3-methylphenyl)methyl] propanoate

[(S)-cyano-(3-methylphenyl)methyl] propanoate (PubChem CID 76850681) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is [(S)-cyano-(3-methylphenyl)methyl] propanoate.

Molecular Properties

Compound Name[(S)-cyano-(3-methylphenyl)methyl] propanoate
PubChem CID76850681
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name[(S)-cyano-(3-methylphenyl)methyl] propanoate
SMILESCCC(=O)O[C@H](C#N)c1cccc(C)c1
InChIInChI=1S/C12H13NO2/c1-3-12(14)15-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1
InChIKeyMRALCGROAWRBLS-LLVKDONJSA-N
XLogP2.51
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(S)-cyano-(3-methylphenyl)methyl] ethyl carbonate
CID 102577013
[cyano-(3-methylphenyl)methyl] acetate
CID 12617367
[(R)-cyano-(3-phenoxyphenyl)methyl] butanoate
CID 11266404
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555
[(R)-cyano-(3-fluorophenyl)methyl] acetate
CID 14451527
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
2,2-bis(3-methylphenyl)acetonitrile
CID 71128021
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
(2S)-3-cyclopropyl-2-(3-methylphenyl)-3-oxopropanenitrile
CID 94254516
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
1-chloro-1-(3-methylphenyl)butan-2-one
CID 82161739

Frequently Asked Questions

What is the IUPAC name of [(S)-cyano-(3-methylphenyl)methyl] propanoate?
The IUPAC name of [(S)-cyano-(3-methylphenyl)methyl] propanoate (CID 76850681) is [(S)-cyano-(3-methylphenyl)methyl] propanoate.
What is the SMILES notation for [(S)-cyano-(3-methylphenyl)methyl] propanoate?
The canonical SMILES for [(S)-cyano-(3-methylphenyl)methyl] propanoate is CCC(=O)O[C@H](C#N)c1cccc(C)c1.
What is the InChIKey of [(S)-cyano-(3-methylphenyl)methyl] propanoate?
The InChIKey is MRALCGROAWRBLS-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-12(14)15-11(8-13)10-6-4-5-9(2)7-10/h4-7,11H,3H2,1-2H3/t11-/m1/s1.
What are the key properties of [(S)-cyano-(3-methylphenyl)methyl] propanoate?
[(S)-cyano-(3-methylphenyl)methyl] propanoate has a molecular weight of 203.24 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-cyano-(3-methylphenyl)methyl] propanoate is sourced from PubChem (CID 76850681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).