methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

C14H17NO4 — CID 69172643

IUPACmethyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C14H17NO4/c1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17/h3-7,9,11-12,16H,8H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyNRCHLBDBBLGGOV-ZMLRMANQSA-N
MW263.29 g/mol
LogP0.74
Rot. Bonds3

About methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate

methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (PubChem CID 69172643) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
PubChem CID69172643
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O
InChIInChI=1S/C14H17NO4/c1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17/h3-7,9,11-12,16H,8H2,1-2H3/t9-,11-,12+/m0/s1
InChIKeyNRCHLBDBBLGGOV-ZMLRMANQSA-N
XLogP0.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate (CID 69172643) is methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN([C@@H](C)c2ccccc2)C(=O)[C@@H]1O.
What is the InChIKey of methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
The InChIKey is NRCHLBDBBLGGOV-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(10-6-4-3-5-7-10)15-8-11(14(18)19-2)12(16)13(15)17/h3-7,9,11-12,16H,8H2,1-2H3/t9-,11-,12+/m0/s1.
What are the key properties of methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-hydroxy-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 69172643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).