3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

C12H14N2O4 — CID 168702448

IUPAC3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H14N2O4/c1-6-9(13)2-7(12(17)18)3-10(6)14-5-8(15)4-11(14)16/h2-3,8,15H,4-5,13H2,1H3,(H,17,18)
InChIKeyOYVQGNLUWQONKB-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.37
Rot. Bonds2

About 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid

3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (PubChem CID 168702448) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
PubChem CID168702448
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
SMILESCc1c(N)cc(C(=O)O)cc1N1CC(O)CC1=O
InChIInChI=1S/C12H14N2O4/c1-6-9(13)2-7(12(17)18)3-10(6)14-5-8(15)4-11(14)16/h2-3,8,15H,4-5,13H2,1H3,(H,17,18)
InChIKeyOYVQGNLUWQONKB-UHFFFAOYSA-N
XLogP0.37
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761
3-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-amino-4-methylbenzoic acid
CID 168667028
3-amino-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-4-methylbenzoic acid
CID 168675866
2-(4-hydroxy-2-oxopyrrolidin-1-yl)terephthalic acid
CID 168703296
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703419
2-bromo-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid
CID 168702437
4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703309
2-(4-hydroxy-2-oxopyrrolidin-1-yl)-6-methylbenzoic acid
CID 168702711
2-chloro-6-(4-hydroxy-2-oxopyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 168703795
2,4-difluoro-5-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoic acid
CID 168703274
1-(2-amino-4-bromophenyl)-4-hydroxypyrrolidin-2-one
CID 168703480

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The IUPAC name of 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid (CID 168702448) is 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is Cc1c(N)cc(C(=O)O)cc1N1CC(O)CC1=O.
What is the InChIKey of 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
The InChIKey is OYVQGNLUWQONKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6-9(13)2-7(12(17)18)3-10(6)14-5-8(15)4-11(14)16/h2-3,8,15H,4-5,13H2,1H3,(H,17,18).
What are the key properties of 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid?
3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-hydroxy-2-oxopyrrolidin-1-yl)-4-methylbenzoic acid is sourced from PubChem (CID 168702448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).