2-(4-pyrrolidin-1-ylanilino)propanoic acid

C13H18N2O2 — CID 63179408

IUPAC2-(4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(Nc1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10(13(16)17)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyOAQMASJDDRFOSC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-pyrrolidin-1-ylanilino)propanoic acid

2-(4-pyrrolidin-1-ylanilino)propanoic acid (PubChem CID 63179408) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylanilino)propanoic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylanilino)propanoic acid
PubChem CID63179408
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(Nc1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10(13(16)17)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17)
InChIKeyOAQMASJDDRFOSC-UHFFFAOYSA-N
XLogP2.17
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-[4-(hydroxymethyl)piperidin-1-yl]anilino]propanoic acid
CID 67550722
(2S)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809509
(2R)-N-tert-butyl-2-(4-piperidin-1-ylanilino)propanamide
CID 40809510
N-ethyl-2-(4-piperidin-1-ylanilino)propanamide
CID 60673103
2-(4-acetamidoanilino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 134062601
N-propyl-2-(4-pyrrolidin-1-ylanilino)propanamide
CID 60676702
N-butyl-2-(4-pyrrolidin-1-ylanilino)propanamide
CID 60720263
2-[(4-pyrrolidin-1-ylphenyl)sulfamoyl]propanoic acid
CID 61455047
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
(2S)-2-(4-pyrrolidin-1-ylanilino)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41157437
1-propan-2-yl-3-[4-(4-pyrrolidin-1-ylanilino)phenyl]urea
CID 112988776

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylanilino)propanoic acid?
The IUPAC name of 2-(4-pyrrolidin-1-ylanilino)propanoic acid (CID 63179408) is 2-(4-pyrrolidin-1-ylanilino)propanoic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylanilino)propanoic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-ylanilino)propanoic acid is CC(Nc1ccc(N2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-(4-pyrrolidin-1-ylanilino)propanoic acid?
The InChIKey is OAQMASJDDRFOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10(13(16)17)14-11-4-6-12(7-5-11)15-8-2-3-9-15/h4-7,10,14H,2-3,8-9H2,1H3,(H,16,17).
What are the key properties of 2-(4-pyrrolidin-1-ylanilino)propanoic acid?
2-(4-pyrrolidin-1-ylanilino)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylanilino)propanoic acid is sourced from PubChem (CID 63179408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).