(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one

C15H26FN3O — CID 59659347

IUPAC(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
SMILESN[C@@H](CCNCC1CC=CCC1)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/h1-2,12-14,18H,3-11,17H2/t12?,13?,14-/m0/s1
InChIKeyGIRPBGJLMWAPDV-RUXDESIVSA-N
MW283.39 g/mol
LogP1.22
Rot. Bonds6

About (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one

(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one (PubChem CID 59659347) has the molecular formula C15H26FN3O and a molecular weight of 283.39 g/mol. Its IUPAC name is (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
PubChem CID59659347
Molecular FormulaC15H26FN3O
Molecular Weight283.39 g/mol
Exact Mass283.21
IUPAC Name(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one
SMILESN[C@@H](CCNCC1CC=CCC1)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/h1-2,12-14,18H,3-11,17H2/t12?,13?,14-/m0/s1
InChIKeyGIRPBGJLMWAPDV-RUXDESIVSA-N
XLogP1.22
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 ≤ 51.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one (CID 59659347) is (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one is N[C@@H](CCNCC1CC=CCC1)C(=O)N1CCC(F)C1.
What is the InChIKey of (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
The InChIKey is GIRPBGJLMWAPDV-RUXDESIVSA-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/h1-2,12-14,18H,3-11,17H2/t12?,13?,14-/m0/s1.
What are the key properties of (2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one?
(2S)-2-amino-4-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one has a molecular weight of 283.39 g/mol, XLogP of 1.22, 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-(cyclohex-3-en-1-ylmethylamino)-1-(3-fluoropyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 59659347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).