(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one

C15H29F2N3O — CID 59659356

IUPAC(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one
SMILESCCC(C)CNCCCC[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C15H29F2N3O/c1-3-12(2)10-19-8-5-4-6-13(18)14(21)20-9-7-15(16,17)11-20/h12-13,19H,3-11,18H2,1-2H3/t12?,13-/m0/s1
InChIKeyKMYJOOXUZBANEC-ABLWVSNPSA-N
MW305.41 g/mol
LogP1.99
Rot. Bonds9

About (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one

(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one (PubChem CID 59659356) has the molecular formula C15H29F2N3O and a molecular weight of 305.41 g/mol. Its IUPAC name is (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one
PubChem CID59659356
Molecular FormulaC15H29F2N3O
Molecular Weight305.41 g/mol
Exact Mass305.23
IUPAC Name(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one
SMILESCCC(C)CNCCCC[C@H](N)C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C15H29F2N3O/c1-3-12(2)10-19-8-5-4-6-13(18)14(21)20-9-7-15(16,17)11-20/h12-13,19H,3-11,18H2,1-2H3/t12?,13-/m0/s1
InChIKeyKMYJOOXUZBANEC-ABLWVSNPSA-N
XLogP1.99
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.41
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one?
The IUPAC name of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one (CID 59659356) is (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one?
The canonical SMILES for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one is CCC(C)CNCCCC[C@H](N)C(=O)N1CCC(F)(F)C1.
What is the InChIKey of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one?
The InChIKey is KMYJOOXUZBANEC-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H29F2N3O/c1-3-12(2)10-19-8-5-4-6-13(18)14(21)20-9-7-15(16,17)11-20/h12-13,19H,3-11,18H2,1-2H3/t12?,13-/m0/s1.
What are the key properties of (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one?
(2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one has a molecular weight of 305.41 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-6-(2-methylbutylamino)hexan-1-one is sourced from PubChem (CID 59659356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).