(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one

C16H23ClFN3O — CID 11450266

IUPAC(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one
SMILESN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCC(F)C1
InChIInChI=1S/C16H23ClFN3O/c17-13-5-3-12(4-6-13)10-20-8-7-15(19)16(22)21-9-1-2-14(18)11-21/h3-6,14-15,20H,1-2,7-11,19H2/t14?,15-/m0/s1
InChIKeyGYGFHVJFCNWUNT-LOACHALJSA-N
MW327.83 g/mol
LogP2.11
Rot. Bonds6

About (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one

(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one (PubChem CID 11450266) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one
PubChem CID11450266
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one
SMILESN[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCC(F)C1
InChIInChI=1S/C16H23ClFN3O/c17-13-5-3-12(4-6-13)10-20-8-7-15(19)16(22)21-9-1-2-14(18)11-21/h3-6,14-15,20H,1-2,7-11,19H2/t14?,15-/m0/s1
InChIKeyGYGFHVJFCNWUNT-LOACHALJSA-N
XLogP2.11
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.11
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)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one (CID 11450266) is (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one is N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCC(F)C1.
What is the InChIKey of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one?
The InChIKey is GYGFHVJFCNWUNT-LOACHALJSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c17-13-5-3-12(4-6-13)10-20-8-7-15(19)16(22)21-9-1-2-14(18)11-21/h3-6,14-15,20H,1-2,7-11,19H2/t14?,15-/m0/s1.
What are the key properties of (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one?
(2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one has a molecular weight of 327.83 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(3-fluoropiperidin-1-yl)butan-1-one is sourced from PubChem (CID 11450266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).