2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one

C15H26FN3O — CID 69238003

IUPAC2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
SMILESNC(CCNCC1=CCCCC1)C(=O)N1CCC(F)C1
InChIInChI=1S/C15H26FN3O/c16-13-7-9-19(11-13)15(20)14(17)6-8-18-10-12-4-2-1-3-5-12/h4,13-14,18H,1-3,5-11,17H2
InChIKeyWDRCNWOMZPGUJT-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.36
Rot. Bonds6

About 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one

2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one (PubChem CID 69238003) has the molecular formula C15H26FN3O and a molecular weight of 283.39 g/mol. Its IUPAC name is 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
PubChem CID69238003
Molecular FormulaC15H26FN3O
Molecular Weight283.39 g/mol
Exact Mass283.21
IUPAC Name2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
SMILESNC(CCNCC1=CCCCC1)C(=O)N1CCC(F)C1
InChIInChI=1S/C15H26FN3O/c16-13-7-9-19(11-13)15(20)14(17)6-8-18-10-12-4-2-1-3-5-12/h4,13-14,18H,1-3,5-11,17H2
InChIKeyWDRCNWOMZPGUJT-UHFFFAOYSA-N
XLogP1.36
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-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 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one (CID 69238003) is 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one is NC(CCNCC1=CCCCC1)C(=O)N1CCC(F)C1.
What is the InChIKey of 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is WDRCNWOMZPGUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26FN3O/c16-13-7-9-19(11-13)15(20)14(17)6-8-18-10-12-4-2-1-3-5-12/h4,13-14,18H,1-3,5-11,17H2.
What are the key properties of 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 283.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(cyclohexen-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 69238003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).