methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate

C13H15ClN2O3 — CID 168659485

IUPACmethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)10-3-2-9(14)5-11(10)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyCOQLLBOPVOZXHT-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.44
Rot. Bonds3

About methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate (PubChem CID 168659485) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
PubChem CID168659485
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Namemethyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1N1CC(CN)CC1=O
InChIInChI=1S/C13H15ClN2O3/c1-19-13(18)10-3-2-9(14)5-11(10)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7,15H2,1H3
InChIKeyCOQLLBOPVOZXHT-UHFFFAOYSA-N
XLogP1.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-nitrobenzoate
CID 168659494
methyl 4-chloro-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717278
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
1-(2-amino-4-chlorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168660818
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
4-(aminomethyl)-1-[4-chloro-2-(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168660632
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-5-ethylthiophene-3-carboxylate
CID 168659364
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate (CID 168659485) is methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1N1CC(CN)CC1=O.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate?
The InChIKey is COQLLBOPVOZXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-19-13(18)10-3-2-9(14)5-11(10)16-7-8(6-15)4-12(16)17/h2-3,5,8H,4,6-7,15H2,1H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate?
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate has a molecular weight of 282.73 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate is sourced from PubChem (CID 168659485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).