cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate

C14H15NO2 — CID 178074574

IUPACcyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
SMILESCc1ccc([C@@H](C#N)CC(=O)OC2CC2)cc1
InChIInChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)12(9-15)8-14(16)17-13-6-7-13/h2-5,12-13H,6-8H2,1H3/t12-/m1/s1
InChIKeyXGNNDSKJFSNCGR-GFCCVEGCSA-N
MW229.28 g/mol
LogP2.70
Rot. Bonds4

About cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate

cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate (PubChem CID 178074574) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namecyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
PubChem CID178074574
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Namecyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
SMILESCc1ccc([C@@H](C#N)CC(=O)OC2CC2)cc1
InChIInChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)12(9-15)8-14(16)17-13-6-7-13/h2-5,12-13H,6-8H2,1H3/t12-/m1/s1
InChIKeyXGNNDSKJFSNCGR-GFCCVEGCSA-N
XLogP2.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
ethyl (3R)-3-cyano-3-(4-cycloheptylphenyl)propanoate
CID 129386228
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide
CID 112511575
[4-(ethoxycarbonylamino)cyclohexyl] 3-acetamido-3-(4-methylphenyl)propanoate
CID 47593878
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
2-(4-methylphenyl)pentanenitrile
CID 82074843
3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82130381
2-(4-methoxyphenyl)-4-oxo-4-pyrrolidin-1-ylbutanenitrile
CID 82132499
ethyl 3-cyano-3-(2-methoxyphenyl)propanoate
CID 112508157
(3S)-3-cyano-3-(4-methoxyphenyl)propanoate
CID 7350517

Frequently Asked Questions

What is the IUPAC name of cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate?
The IUPAC name of cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate (CID 178074574) is cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate.
What is the SMILES notation for cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate?
The canonical SMILES for cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate is Cc1ccc([C@@H](C#N)CC(=O)OC2CC2)cc1.
What is the InChIKey of cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate?
The InChIKey is XGNNDSKJFSNCGR-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)12(9-15)8-14(16)17-13-6-7-13/h2-5,12-13H,6-8H2,1H3/t12-/m1/s1.
What are the key properties of cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate?
cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate has a molecular weight of 229.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 178074574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).