methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

C12H14N2O4 — CID 168702177

IUPACmethyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2=O)c(N)c1
InChIInChI=1S/C12H14N2O4/c1-18-12(17)7-2-3-10(9(13)4-7)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6,13H2,1H3
InChIKeyVUUWSRWZLOFRIK-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.15
Rot. Bonds2

About methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate

methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168702177) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168702177
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Namemethyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(O)CC2=O)c(N)c1
InChIInChI=1S/C12H14N2O4/c1-18-12(17)7-2-3-10(9(13)4-7)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6,13H2,1H3
InChIKeyVUUWSRWZLOFRIK-UHFFFAOYSA-N
XLogP0.15
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 3-cyano-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702170
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675534
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
1-(2-amino-4-bromophenyl)-4-hydroxypyrrolidin-2-one
CID 168703480
methyl 3-fluoro-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708423
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
CID 168696403
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate (CID 168702177) is methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(O)CC2=O)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VUUWSRWZLOFRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-18-12(17)7-2-3-10(9(13)4-7)14-6-8(15)5-11(14)16/h2-4,8,15H,5-6,13H2,1H3.
What are the key properties of methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate?
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 250.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168702177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).