2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid

C15H20N2O3 — CID 17212317

IUPAC2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCCN1CCCC1=O
InChIInChI=1S/C15H20N2O3/c18-14-7-3-9-17(14)10-4-8-16-11-12-5-1-2-6-13(12)15(19)20/h1-2,5-6,16H,3-4,7-11H2,(H,19,20)
InChIKeyQGNZXHHUBNMFGF-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.49
Rot. Bonds7

About 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid

2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid (PubChem CID 17212317) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
PubChem CID17212317
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCCCN1CCCC1=O
InChIInChI=1S/C15H20N2O3/c18-14-7-3-9-17(14)10-4-8-16-11-12-5-1-2-6-13(12)15(19)20/h1-2,5-6,16H,3-4,7-11H2,(H,19,20)
InChIKeyQGNZXHHUBNMFGF-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895
3-nitro-4-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid
CID 70114833
1-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]pyrrolidin-2-one
CID 4213266
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
1-[3-[(2-amino-6-hydroxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 69380578
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(4-phenylphenyl)acetamide
CID 27258939
1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211904
1-[3-(furan-3-ylmethylamino)propyl]pyrrolidin-2-one
CID 115606925
N-[3-(2-oxopyrrolidin-1-yl)propyl]-4-phenylbenzamide
CID 4787941
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 35991644

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The IUPAC name of 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid (CID 17212317) is 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid.
What is the SMILES notation for 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The canonical SMILES for 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid is O=C(O)c1ccccc1CNCCCN1CCCC1=O.
What is the InChIKey of 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
The InChIKey is QGNZXHHUBNMFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14-7-3-9-17(14)10-4-8-16-11-12-5-1-2-6-13(12)15(19)20/h1-2,5-6,16H,3-4,7-11H2,(H,19,20).
What are the key properties of 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid?
2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-oxopyrrolidin-1-yl)propylamino]methyl]benzoic acid is sourced from PubChem (CID 17212317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).