5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

C14H17N3O4 — CID 168659205

IUPAC5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CC(CN)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c1-8(18)16-10-2-3-12(11(5-10)14(20)21)17-7-9(6-15)4-13(17)19/h2-3,5,9H,4,6-7,15H2,1H3,(H,16,18)(H,20,21)
InChIKeyIZKNCPIHGRYIHH-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.65
Rot. Bonds4

About 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid

5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (PubChem CID 168659205) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
PubChem CID168659205
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
SMILESCC(=O)Nc1ccc(N2CC(CN)CC2=O)c(C(=O)O)c1
InChIInChI=1S/C14H17N3O4/c1-8(18)16-10-2-3-12(11(5-10)14(20)21)17-7-9(6-15)4-13(17)19/h2-3,5,9H,4,6-7,15H2,1H3,(H,16,18)(H,20,21)
InChIKeyIZKNCPIHGRYIHH-UHFFFAOYSA-N
XLogP0.65
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,4-difluorobenzoic acid
CID 168660568
N-[4-chloro-3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]acetamide
CID 168507032
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methylbenzoic acid
CID 168659844
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoic acid
CID 168660591
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzoic acid
CID 168660594
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N-tert-butylbenzamide
CID 168659058
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-iodobenzoic acid
CID 168668381
4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-N,3-dimethylbenzamide
CID 168659765
5-bromo-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168663637
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid (CID 168659205) is 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is CC(=O)Nc1ccc(N2CC(CN)CC2=O)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
The InChIKey is IZKNCPIHGRYIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-8(18)16-10-2-3-12(11(5-10)14(20)21)17-7-9(6-15)4-13(17)19/h2-3,5,9H,4,6-7,15H2,1H3,(H,16,18)(H,20,21).
What are the key properties of 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid?
5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 168659205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).