3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid

C15H20N2O3 — CID 82320452

IUPAC3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H20N2O3/c1-12(18)17(11-8-15(19)20)14-6-4-13(5-7-14)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyQOPPGZRNQKKQGY-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.11
Rot. Bonds5

About 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid

3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid (PubChem CID 82320452) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
PubChem CID82320452
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
SMILESCC(=O)N(CCC(=O)O)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C15H20N2O3/c1-12(18)17(11-8-15(19)20)14-6-4-13(5-7-14)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,19,20)
InChIKeyQOPPGZRNQKKQGY-UHFFFAOYSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
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

3-[N-acetyl-4-(4-methylpiperazin-1-yl)anilino]propanoic acid
CID 82320447
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
N-[2-(N-acetyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113062300
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-benzyl-N-ethylpropanamide
CID 113131962
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-(4-propan-2-ylphenyl)propanamide
CID 113132001
3-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 113131951
2-(N-acetyl-4-pyrrolidin-1-ylanilino)-N-phenylacetamide
CID 113177016
3-(N-acetyl-4-piperidin-1-ylanilino)-N-(2-methoxyphenyl)propanamide
CID 113132097
N-[2-(N-acetyl-4-pyrrolidin-1-ylanilino)ethyl]-2-phenoxyacetamide
CID 113062329
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 113176972
N-[2-(N-acetyl-4-piperidin-1-ylanilino)ethyl]-2-phenoxyacetamide
CID 113062387
N-(4-acetamidophenyl)-2-(N-acetyl-4-pyrrolidin-1-ylanilino)acetamide
CID 113177065

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid?
The IUPAC name of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid (CID 82320452) is 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid is CC(=O)N(CCC(=O)O)c1ccc(N2CCCC2)cc1.
What is the InChIKey of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid?
The InChIKey is QOPPGZRNQKKQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(18)17(11-8-15(19)20)14-6-4-13(5-7-14)16-9-2-3-10-16/h4-7H,2-3,8-11H2,1H3,(H,19,20).
What are the key properties of 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid?
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid is sourced from PubChem (CID 82320452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).