4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid

C16H22N2O3 — CID 122021682

IUPAC4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2CCCN2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12-6-8-13(9-7-12)14-4-3-11-18(14)16(21)17-10-2-5-15(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyHKDWOTLRKOANDC-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.71
Rot. Bonds5

About 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid

4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid (PubChem CID 122021682) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
PubChem CID122021682
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
SMILESCc1ccc(C2CCCN2C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-12-6-8-13(9-7-12)14-4-3-11-18(14)16(21)17-10-2-5-15(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyHKDWOTLRKOANDC-UHFFFAOYSA-N
XLogP2.71
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
3-[[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019438
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 53013117
4-[(2-naphthalen-1-ylpyrrolidine-1-carbonyl)amino]butanoic acid
CID 122021478
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
4-[[2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122023258
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
3-[(2-thiophen-3-ylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 122019398
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
3-[(2-phenylazetidine-1-carbonyl)amino]propanoic acid
CID 122019325

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid (CID 122021682) is 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid is Cc1ccc(C2CCCN2C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
The InChIKey is HKDWOTLRKOANDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12-6-8-13(9-7-12)14-4-3-11-18(14)16(21)17-10-2-5-15(19)20/h6-9,14H,2-5,10-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid?
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122021682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).