3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid

C16H22N2O3 — CID 81066848

IUPAC3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCC(c2ccccc2)C1)CC(=O)O
InChIInChI=1S/C16H22N2O3/c1-12(9-15(19)20)10-17-16(21)18-8-7-14(11-18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyIATUBMJRIBUSDS-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.30
Rot. Bonds5

About 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid

3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid (PubChem CID 81066848) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
PubChem CID81066848
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)N1CCC(c2ccccc2)C1)CC(=O)O
InChIInChI=1S/C16H22N2O3/c1-12(9-15(19)20)10-17-16(21)18-8-7-14(11-18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20)
InChIKeyIATUBMJRIBUSDS-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid (CID 81066848) is 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid is CC(CNC(=O)N1CCC(c2ccccc2)C1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
The InChIKey is IATUBMJRIBUSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(9-15(19)20)10-17-16(21)18-8-7-14(11-18)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid?
3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3-phenylpyrrolidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 81066848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).