methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate

C12H12FNO2 — CID 11481429

IUPACmethyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C[C@H](CC#N)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-16-12(15)8-10(6-7-14)9-2-4-11(13)5-3-9/h2-5,10H,6,8H2,1H3/t10-/m0/s1
InChIKeyDFSSLVLNDNGNQJ-JTQLQIEISA-N
MW221.23 g/mol
LogP2.39
Rot. Bonds4

About methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate

methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate (PubChem CID 11481429) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate
PubChem CID11481429
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Namemethyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate
SMILESCOC(=O)C[C@H](CC#N)c1ccc(F)cc1
InChIInChI=1S/C12H12FNO2/c1-16-12(15)8-10(6-7-14)9-2-4-11(13)5-3-9/h2-5,10H,6,8H2,1H3/t10-/m0/s1
InChIKeyDFSSLVLNDNGNQJ-JTQLQIEISA-N
XLogP2.39
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-phenylpropionate
CID 7643
Ethyl 3-cyano-3-phenylpyruvate
CID 22845
Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-cyano-3-phenylpropanoate
CID 228103
3-(4-Fluorophenyl)butanoic acid
CID 291915
2-(4-Fluorophenyl)-4-methoxybutanenitrile (47)
CID 56840704
1,3-Diethyl 2-(cyanophenylmethyl)propanedioate
CID 658508
Benzeneacetic acid, alpha-ethyl-, methyl ester
CID 102780
Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Methyl 2-(4-fluorophenyl)acetate
CID 2733233
Ethyl 3-phenylheptanoate
CID 3311341
rac-methyl (1R,2R)-2-phenylcyclopropane-1-carboxylate
CID 5314776

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate?
The IUPAC name of methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate (CID 11481429) is methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate.
What is the SMILES notation for methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate?
The canonical SMILES for methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate is COC(=O)C[C@H](CC#N)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate?
The InChIKey is DFSSLVLNDNGNQJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12FNO2/c1-16-12(15)8-10(6-7-14)9-2-4-11(13)5-3-9/h2-5,10H,6,8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate?
methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate has a molecular weight of 221.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-cyano-3-(4-fluorophenyl)butanoate is sourced from PubChem (CID 11481429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).