methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate

C14H14N2O3 — CID 137397996

IUPACmethyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC#N)C(=O)CN1c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-19-14(18)13-11(7-8-15)12(17)9-16(13)10-5-3-2-4-6-10/h2-6,11,13H,7,9H2,1H3/t11-,13+/m1/s1
InChIKeyZHUUDZXVQXMYGC-YPMHNXCESA-N
MW258.28 g/mol
LogP1.15
Rot. Bonds3

About methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate

methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate (PubChem CID 137397996) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate
PubChem CID137397996
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Namemethyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](CC#N)C(=O)CN1c1ccccc1
InChIInChI=1S/C14H14N2O3/c1-19-14(18)13-11(7-8-15)12(17)9-16(13)10-5-3-2-4-6-10/h2-6,11,13H,7,9H2,1H3/t11-,13+/m1/s1
InChIKeyZHUUDZXVQXMYGC-YPMHNXCESA-N
XLogP1.15
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-3-methoxy-1-phenylpyrrolidine-2-carboxylate
CID 164769702
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl 2-phenyloxaziridine-3-carboxylate
CID 87926352
methyl (4R,5S)-3-methyl-2-oxo-1,5-diphenylimidazolidine-4-carboxylate
CID 11220613
methyl 3-oxo-2-phenylazetidine-1-carboxylate
CID 15110746
1-O-benzyl 4-O-methyl 3-oxopiperidine-1,4-dicarboxylate
CID 133055769
methyl 1,3-dichloro-3,4-dihydro-2H-quinoline-2-carboxylate
CID 54269267
dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
methyl 1-phenyl-3,4-dihydro-2H-quinoline-2-carboxylate
CID 11492698
1-O-benzyl 2-O-methyl 3-oxo-5-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 162782371
dimethyl (3S,6S)-1,2-dibenzoyldiazinane-3,6-dicarboxylate
CID 10341495
methyl (2R,4R)-6-cyano-4-methyl-1-phenyl-3,4-dihydro-2H-pyridine-2-carboxylate
CID 10753560

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate (CID 137397996) is methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](CC#N)C(=O)CN1c1ccccc1.
What is the InChIKey of methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate?
The InChIKey is ZHUUDZXVQXMYGC-YPMHNXCESA-N. The full InChI is InChI=1S/C14H14N2O3/c1-19-14(18)13-11(7-8-15)12(17)9-16(13)10-5-3-2-4-6-10/h2-6,11,13H,7,9H2,1H3/t11-,13+/m1/s1.
What are the key properties of methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate?
methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(cyanomethyl)-4-oxo-1-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137397996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).