methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

C14H16N2O3 — CID 71613981

IUPACmethyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)12-7-11(17)9-16(12)13(8-15)10-5-3-2-4-6-10/h2-6,11-13,17H,7,9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyVKAVVFLSKMGVFG-FRRDWIJNSA-N
MW260.29 g/mol
LogP0.86
Rot. Bonds3

About methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate

methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 71613981) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID71613981
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Namemethyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)CN1[C@H](C#N)c1ccccc1
InChIInChI=1S/C14H16N2O3/c1-19-14(18)12-7-11(17)9-16(12)13(8-15)10-5-3-2-4-6-10/h2-6,11-13,17H,7,9H2,1H3/t11-,12+,13-/m1/s1
InChIKeyVKAVVFLSKMGVFG-FRRDWIJNSA-N
XLogP0.86
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4S)-1-[(S)-cyano(phenyl)methyl]-4-iodopyrrolidine-2-carboxylate
CID 71614174
methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971462
methyl 4-hydroxy-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 85397681
methyl 4-hydroxy-1-(1-oxo-1-phenylpropan-2-yl)pyrrolidine-2-carboxylate
CID 141060724
ethane;methyl 1-(2,2-diphenylacetyl)-4-hydroxypyrrolidine-2-carboxylate
CID 145121615
methyl 4-hydroxy-1-(2-methoxy-2-phenylacetyl)pyrrolidine-2-carboxylate
CID 115971364
methyl 4-hydroxy-1-phenylpyrrolidine-2-carboxylate
CID 141103843
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
methyl (2S)-4-hydroxy-1-tritylpyrrolidine-2-carboxylate
CID 150507441
(2S,4S)-1-benzhydryl-4-hydroxypyrrolidine-2-carboxylic acid
CID 141124227
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167
2-(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)pentanoic acid
CID 112632682

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate (CID 71613981) is methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O)CN1[C@H](C#N)c1ccccc1.
What is the InChIKey of methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VKAVVFLSKMGVFG-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-19-14(18)12-7-11(17)9-16(12)13(8-15)10-5-3-2-4-6-10/h2-6,11-13,17H,7,9H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[(S)-cyano(phenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 71613981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).