2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid

C17H23FN2O3 — CID 136583425

IUPAC2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H23FN2O3/c1-3-17(4-2,16(22)23)15(21)20-9-13(14(19)10-20)11-6-5-7-12(18)8-11/h5-8,13-14H,3-4,9-10,19H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyAIBOHAVHVQAJDG-UONOGXRCSA-N
MW322.38 g/mol
LogP1.97
Rot. Bonds5

About 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid

2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid (PubChem CID 136583425) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid
PubChem CID136583425
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Name2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid
SMILESCCC(CC)(C(=O)O)C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C17H23FN2O3/c1-3-17(4-2,16(22)23)15(21)20-9-13(14(19)10-20)11-6-5-7-12(18)8-11/h5-8,13-14H,3-4,9-10,19H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
InChIKeyAIBOHAVHVQAJDG-UONOGXRCSA-N
XLogP1.97
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid (CID 136583425) is 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid is CCC(CC)(C(=O)O)C(=O)N1C[C@@H](N)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid?
The InChIKey is AIBOHAVHVQAJDG-UONOGXRCSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-17(4-2,16(22)23)15(21)20-9-13(14(19)10-20)11-6-5-7-12(18)8-11/h5-8,13-14H,3-4,9-10,19H2,1-2H3,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid?
2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid has a molecular weight of 322.38 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-amino-4-(3-fluorophenyl)pyrrolidine-1-carbonyl]-2-ethylbutanoic acid is sourced from PubChem (CID 136583425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).