methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate

C19H19NO4 — CID 138857597

IUPACmethyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H19NO4/c1-24-18(22)19(23)12-16(15-10-6-3-7-11-15)20(17(19)21)13-14-8-4-2-5-9-14/h2-11,16,23H,12-13H2,1H3
InChIKeyLZCWIAVXHILTOA-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.06
Rot. Bonds4

About methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate

methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate (PubChem CID 138857597) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate
PubChem CID138857597
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate
SMILESCOC(=O)C1(O)CC(c2ccccc2)N(Cc2ccccc2)C1=O
InChIInChI=1S/C19H19NO4/c1-24-18(22)19(23)12-16(15-10-6-3-7-11-15)20(17(19)21)13-14-8-4-2-5-9-14/h2-11,16,23H,12-13H2,1H3
InChIKeyLZCWIAVXHILTOA-UHFFFAOYSA-N
XLogP2.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
(5R)-1-(tert-butoxycarbonyl)-5-[3-(trifluoromethyl)phenyl]-2-oxopyrrolidine-3-carboxylic acid
CID 59485976
methyl (2S,3S)-3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxy-4-[4-(trifluoromethyl)phenyl]butanoate
CID 139813669
tert-butyl (2S,3S,5R)-3-(hydroxymethyl)-5-(2-methoxy-2-oxoethyl)-2-phenylpyrrolidine-1-carboxylate
CID 44597262
1-(2,2-Dimethoxycarbonyl-1-phenyl-ethyl)-3-methoxycarbonyl-4-phenyl-2-pyrrolidone
CID 129768922
methyl 3-[(3S,4R)-3-benzyl-3-hydroxy-2,5-dioxo-4-phenylpyrrolidin-1-yl]propanoate
CID 135004645
methyl (2R,3S,4R)-3-hydroxy-2,4-diphenylpyrrolidine-3-carboxylate
CID 139186710
(3S,5S)-1-benzyl-3-hydroxy-3-methyl-5-phenylpyrrolidin-2-one
CID 168303622
(3S,5R)-1-benzyl-3-hydroxy-3-methyl-5-phenylpyrrolidin-2-one
CID 168303623
(3R,5R)-3-hydroxy-3-methyl-1-[(2-methylphenyl)methyl]-5-phenylpyrrolidin-2-one
CID 168303624
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 11785462
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069638

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate (CID 138857597) is methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate is COC(=O)C1(O)CC(c2ccccc2)N(Cc2ccccc2)C1=O.
What is the InChIKey of methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate?
The InChIKey is LZCWIAVXHILTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-24-18(22)19(23)12-16(15-10-6-3-7-11-15)20(17(19)21)13-14-8-4-2-5-9-14/h2-11,16,23H,12-13H2,1H3.
What are the key properties of methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate?
methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-hydroxy-2-oxo-5-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138857597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).