2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid

C15H20N2O3 — CID 82043303

IUPAC2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(15(19)20)16-14(18)13-6-4-5-12(9-13)10-17-7-2-3-8-17/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyYKAQLJXLMYDCHS-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.49
Rot. Bonds5

About 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid

2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid (PubChem CID 82043303) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
PubChem CID82043303
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-11(15(19)20)16-14(18)13-6-4-5-12(9-13)10-17-7-2-3-8-17/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,16,18)(H,19,20)
InChIKeyYKAQLJXLMYDCHS-UHFFFAOYSA-N
XLogP1.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

(2S,3S)-3-methyl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]pentanoic acid
CID 92929044
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
(2R)-2-[[3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]amino]propanoic acid
CID 119370008
(2S)-2-[[3-[[(1S)-1-carboxyethyl]carbamoyl]benzoyl]amino]propanoic acid
CID 40571628
N-(3-amino-2-methylpropyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119997738
N-propan-2-yl-2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzamide
CID 60560652
N-[(1S)-1-cyanobutyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 95284180
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
2-[[3-(methoxymethyl)benzoyl]amino]propanoic acid
CID 43170851
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
3-(azepan-1-ylmethyl)-N-[(1S)-1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 125158325
3-(azepan-1-ylmethyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
CID 118765975

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid (CID 82043303) is 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(CN2CCCC2)c1)C(=O)O.
What is the InChIKey of 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid?
The InChIKey is YKAQLJXLMYDCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11(15(19)20)16-14(18)13-6-4-5-12(9-13)10-17-7-2-3-8-17/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid?
2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 82043303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).