(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H11NO6 — CID 94076115

IUPAC(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1O
InChIInChI=1S/C12H11NO6/c14-9-4-7(1-2-8(9)12(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6,14H,3,5H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyPBQSGWKRTYXIGC-LURJTMIESA-N
MW265.22 g/mol
LogP0.53
Rot. Bonds3

About (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 94076115) has the molecular formula C12H11NO6 and a molecular weight of 265.22 g/mol. Its IUPAC name is (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID94076115
Molecular FormulaC12H11NO6
Molecular Weight265.22 g/mol
Exact Mass265.06
IUPAC Name(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1O
InChIInChI=1S/C12H11NO6/c14-9-4-7(1-2-8(9)12(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6,14H,3,5H2,(H,16,17)(H,18,19)/t6-/m0/s1
InChIKeyPBQSGWKRTYXIGC-LURJTMIESA-N
XLogP0.53
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 50873913
(3S)-1-(3,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2304169
2-hydroxy-4-[(5-oxo-1-phenylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 3146264
1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691750
2-hydroxy-4-(2-oxopyrrolidin-1-yl)benzoic acid
CID 5210283
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
1-(3-bromo-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690766
5-oxo-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-3-carboxylic acid
CID 82500720
(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378747
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 94076115) is (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)c1ccc(N2C[C@@H](C(=O)O)CC2=O)cc1O.
What is the InChIKey of (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is PBQSGWKRTYXIGC-LURJTMIESA-N. The full InChI is InChI=1S/C12H11NO6/c14-9-4-7(1-2-8(9)12(18)19)13-5-6(11(16)17)3-10(13)15/h1-2,4,6,14H,3,5H2,(H,16,17)(H,18,19)/t6-/m0/s1.
What are the key properties of (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 265.22 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-carboxy-3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 94076115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).