methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate

C13H16N2O3 — CID 83725126

IUPACmethyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-3-2-4-11(6-10)15-8-9(7-14)5-12(15)16/h2-4,6,9H,5,7-8,14H2,1H3
InChIKeyYQTOFQQRXZXZQS-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.78
Rot. Bonds3

About methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 83725126) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID83725126
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H16N2O3/c1-18-13(17)10-3-2-4-11(6-10)15-8-9(7-14)5-12(15)16/h2-4,6,9H,5,7-8,14H2,1H3
InChIKeyYQTOFQQRXZXZQS-UHFFFAOYSA-N
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
methyl 3-[5-(aminomethyl)-2-oxo-1,3-oxazinan-3-yl]benzoate
CID 117002275
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659446
tert-butyl 3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168506924
methyl 4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-nitrobenzoate
CID 168659478
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-bromobenzoate
CID 168659522
methyl 3-[4-[(2,6-dimethylphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189320
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 3-[4-[methyl(phenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189313
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 83725126) is methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CC(CN)CC2=O)c1.
What is the InChIKey of methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is YQTOFQQRXZXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-18-13(17)10-3-2-4-11(6-10)15-8-9(7-14)5-12(15)16/h2-4,6,9H,5,7-8,14H2,1H3.
What are the key properties of methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 248.28 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 83725126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).