4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid

C10H17FN2O3 — CID 122022967

IUPAC4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC1(F)CCN(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C10H17FN2O3/c1-10(11)4-6-13(7-10)9(16)12-5-2-3-8(14)15/h2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyJWICDTCEFXKUDB-UHFFFAOYSA-N
MW232.25 g/mol
LogP0.99
Rot. Bonds4

About 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid

4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid (PubChem CID 122022967) has the molecular formula C10H17FN2O3 and a molecular weight of 232.25 g/mol. Its IUPAC name is 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
PubChem CID122022967
Molecular FormulaC10H17FN2O3
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid
SMILESCC1(F)CCN(C(=O)NCCCC(=O)O)C1
InChIInChI=1S/C10H17FN2O3/c1-10(11)4-6-13(7-10)9(16)12-5-2-3-8(14)15/h2-7H2,1H3,(H,12,16)(H,14,15)
InChIKeyJWICDTCEFXKUDB-UHFFFAOYSA-N
XLogP0.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 50.99
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid (CID 122022967) is 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid is CC1(F)CCN(C(=O)NCCCC(=O)O)C1.
What is the InChIKey of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid?
The InChIKey is JWICDTCEFXKUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O3/c1-10(11)4-6-13(7-10)9(16)12-5-2-3-8(14)15/h2-7H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid?
4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid has a molecular weight of 232.25 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluoro-3-methylpyrrolidine-1-carbonyl)amino]butanoic acid is sourced from PubChem (CID 122022967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).