(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide

C13H24FN3O2 — CID 11651969

IUPAC(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC
InChIInChI=1S/C13H24FN3O2/c1-3-5-6-16-12(18)11-7-9(14)8-17(11)13(19)10(15)4-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)/t9-,10-,11-/m0/s1
InChIKeySCAGTEZBOJTWOC-DCAQKATOSA-N
MW273.35 g/mol
LogP0.58
Rot. Bonds6

About (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 11651969) has the molecular formula C13H24FN3O2 and a molecular weight of 273.35 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID11651969
Molecular FormulaC13H24FN3O2
Molecular Weight273.35 g/mol
Exact Mass273.19
IUPAC Name(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC
InChIInChI=1S/C13H24FN3O2/c1-3-5-6-16-12(18)11-7-9(14)8-17(11)13(19)10(15)4-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)/t9-,10-,11-/m0/s1
InChIKeySCAGTEZBOJTWOC-DCAQKATOSA-N
XLogP0.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide (CID 11651969) is (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)CC.
What is the InChIKey of (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SCAGTEZBOJTWOC-DCAQKATOSA-N. The full InChI is InChI=1S/C13H24FN3O2/c1-3-5-6-16-12(18)11-7-9(14)8-17(11)13(19)10(15)4-2/h9-11H,3-8,15H2,1-2H3,(H,16,18)/t9-,10-,11-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 273.35 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-aminobutanoyl]-N-butyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 11651969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).