4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid

C17H24N2O3 — CID 122021925

IUPAC4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC1CC(c2ccccc2)C(C)N1C(=O)NCCCC(=O)O
InChIInChI=1S/C17H24N2O3/c1-12-11-15(14-7-4-3-5-8-14)13(2)19(12)17(22)18-10-6-9-16(20)21/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyJDDGBKZCNRLACT-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.83
Rot. Bonds5

About 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid

4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid (PubChem CID 122021925) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
PubChem CID122021925
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC1CC(c2ccccc2)C(C)N1C(=O)NCCCC(=O)O
InChIInChI=1S/C17H24N2O3/c1-12-11-15(14-7-4-3-5-8-14)13(2)19(12)17(22)18-10-6-9-16(20)21/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyJDDGBKZCNRLACT-UHFFFAOYSA-N
XLogP2.83
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.83
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

1-[(2R,3R,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-4-methoxybutan-1-one
CID 124735066
4-[[(1R,2R)-2-phenylcyclopropyl]methylcarbamoylamino]butanoic acid
CID 122015490
1-(2,5-dimethyl-3-phenylpyrrolidin-1-yl)-3-methoxypropan-1-one
CID 71874021
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
4-[(2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)amino]butanoic acid
CID 61183225
3-[[(1R,5S)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]propanoic acid
CID 122018200
4-[(3-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022103
4-[(3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]butanoic acid
CID 122022893
4-[(3-phenyl-2-azaspiro[3.5]nonane-2-carbonyl)amino]butanoic acid
CID 122021796
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
N-[2-[(2R,3S,5R)-2,5-dimethyl-3-phenylpyrrolidin-1-yl]-2-oxoethyl]-N-methylethanesulfonamide
CID 124778191

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid (CID 122021925) is 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid is CC1CC(c2ccccc2)C(C)N1C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The InChIKey is JDDGBKZCNRLACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12-11-15(14-7-4-3-5-8-14)13(2)19(12)17(22)18-10-6-9-16(20)21/h3-5,7-8,12-13,15H,6,9-11H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid has a molecular weight of 304.39 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122021925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).