(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C12H13NO4 — CID 10823634

IUPAC(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1O
InChIInChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)7-13-9(12(16)17)5-6-11(13)15/h1-4,9,14H,5-7H2,(H,16,17)/t9-/m0/s1
InChIKeyFAOXEJASUZLAID-VIFPVBQESA-N
MW235.24 g/mol
LogP0.97
Rot. Bonds3

About (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 10823634) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID10823634
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1O
InChIInChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)7-13-9(12(16)17)5-6-11(13)15/h1-4,9,14H,5-7H2,(H,16,17)/t9-/m0/s1
InChIKeyFAOXEJASUZLAID-VIFPVBQESA-N
XLogP0.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924
(2S)-1-[(2-nitrophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 11579813
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
1-[(2-methylphenyl)methyl]-6-oxopiperidine-2-carboxylic acid
CID 91812158
1-[(3-cyano-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 107118635
1-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 15923287
1-(naphthalen-2-ylmethyl)-5-oxopyrrolidine-2-carboxylic acid
CID 67094985
1-benzyl-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-2-carboxamide
CID 110614844
(2S)-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxylic acid
CID 10560862
1-[(5-bromo-2-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62875502
1-[(4-carbamoyl-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 114484309
1-[(5-bromo-2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 62874011

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 10823634) is (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N1Cc1ccccc1O.
What is the InChIKey of (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is FAOXEJASUZLAID-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)7-13-9(12(16)17)5-6-11(13)15/h1-4,9,14H,5-7H2,(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 235.24 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-hydroxyphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10823634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).