methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C13H16N2O3 — CID 67514430

IUPACmethyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)cc1N
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-5-4-9(7-11(10)14)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyFRBFZWIWZBEDQO-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.18
Rot. Bonds3

About methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 67514430) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID67514430
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC2=O)cc1N
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-5-4-9(7-11(10)14)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3
InChIKeyFRBFZWIWZBEDQO-UHFFFAOYSA-N
XLogP1.18
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 4-[(2,6-dioxopiperidin-1-yl)methyl]-2-fluorobenzoate
CID 106698803
methyl 2-amino-4-(hydroxymethyl)benzoate
CID 602338
methyl 2-amino-4-(fluoromethyl)benzoate
CID 59164407
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[4-(methoxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 146669613
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888253
2-amino-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]benzamide;hydrochloride
CID 119945120
methyl 3-bromo-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102765978
methyl 1-[2-oxo-2-[3-[(2-oxopyrrolidin-1-yl)methyl]anilino]ethyl]indole-3-carboxylate
CID 30875257

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 67514430) is methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCCC2=O)cc1N.
What is the InChIKey of methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is FRBFZWIWZBEDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)10-5-4-9(7-11(10)14)8-15-6-2-3-12(15)16/h4-5,7H,2-3,6,8,14H2,1H3.
What are the key properties of methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 67514430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).