methyl (2S)-2-cyano-2-phenylbutanoate

C12H13NO2 — CID 12851218

IUPACmethyl (2S)-2-cyano-2-phenylbutanoate
SMILESCC[C@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/t12-/m1/s1
InChIKeyQCQKFMJKGAXAMV-GFCCVEGCSA-N
MW203.24 g/mol
LogP2.03
Rot. Bonds3

About methyl (2S)-2-cyano-2-phenylbutanoate

methyl (2S)-2-cyano-2-phenylbutanoate (PubChem CID 12851218) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is methyl (2S)-2-cyano-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyano-2-phenylbutanoate
PubChem CID12851218
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Namemethyl (2S)-2-cyano-2-phenylbutanoate
SMILESCC[C@](C#N)(C(=O)OC)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/t12-/m1/s1
InChIKeyQCQKFMJKGAXAMV-GFCCVEGCSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-cyano-3-fluoro-2-hydroxy-3-phenylpentanoate
CID 134873018
methyl 2-methyl-2-phenylbutanoate
CID 562613
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
2-acetyl-2-phenylpentanenitrile
CID 66432570
ethyl 4-bromo-2-cyano-2-phenylbutanoate
CID 135041307
methyl 2-cyano-3-methyl-2-phenylbutanoate
CID 141339587
ethyl 2-cyano-2-phenylhex-4-ynoate
CID 24808232
3-O-(2-cyano-2-phenylpentanoyl) 1-O-ethyl propanedioate
CID 154308727
methyl 2-phenyl-2-(propan-2-ylamino)butanoate
CID 60786838
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
[(1S)-1-cyano-1-phenylpropyl] acetate
CID 102321496
ethyl 2,3-dicyano-2-ethyl-3-phenylbutanoate
CID 117065662

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-cyano-2-phenylbutanoate?
The IUPAC name of methyl (2S)-2-cyano-2-phenylbutanoate (CID 12851218) is methyl (2S)-2-cyano-2-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-cyano-2-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-cyano-2-phenylbutanoate is CC[C@](C#N)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S)-2-cyano-2-phenylbutanoate?
The InChIKey is QCQKFMJKGAXAMV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-12(9-13,11(14)15-2)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (2S)-2-cyano-2-phenylbutanoate?
methyl (2S)-2-cyano-2-phenylbutanoate has a molecular weight of 203.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyano-2-phenylbutanoate is sourced from PubChem (CID 12851218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).