methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

C13H16N2O3S — CID 168670048

IUPACmethyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CS)CC2=O)c1N
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)9-3-2-4-10(12(9)14)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7,14H2,1H3
InChIKeyZZRZHIUDNSQULW-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.34
Rot. Bonds3

About methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate

methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (PubChem CID 168670048) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
PubChem CID168670048
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CS)CC2=O)c1N
InChIInChI=1S/C13H16N2O3S/c1-18-13(17)9-3-2-4-10(12(9)14)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7,14H2,1H3
InChIKeyZZRZHIUDNSQULW-UHFFFAOYSA-N
XLogP1.34
TPSA72.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
CID 168696431
methyl 3-chloro-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670076
N-methyl-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzamide
CID 168669971
methyl 2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]thiophene-3-carboxylate
CID 168670063
methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
tert-butyl N-[2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669589
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
ethyl 5-bromo-2-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168669823
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate (CID 168670048) is methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CC(CS)CC2=O)c1N.
What is the InChIKey of methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
The InChIKey is ZZRZHIUDNSQULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-13(17)9-3-2-4-10(12(9)14)15-6-8(7-19)5-11(15)16/h2-4,8,19H,5-7,14H2,1H3.
What are the key properties of methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate?
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate has a molecular weight of 280.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168670048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).