(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one

C15H24FNO — CID 129084795

IUPAC(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one
SMILESC/C=C(F)\C(C(=O)N1CCCC[C@@H]1C)=C(\C)CC
InChIInChI=1S/C15H24FNO/c1-5-11(3)14(13(16)6-2)15(18)17-10-8-7-9-12(17)4/h6,12H,5,7-10H2,1-4H3/b13-6+,14-11+/t12-/m0/s1
InChIKeyXRFMLNWJTJRIQA-QNGAJWIPSA-N
MW253.36 g/mol
LogP3.99
Rot. Bonds3

About (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one

(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one (PubChem CID 129084795) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one
PubChem CID129084795
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one
SMILESC/C=C(F)\C(C(=O)N1CCCC[C@@H]1C)=C(\C)CC
InChIInChI=1S/C15H24FNO/c1-5-11(3)14(13(16)6-2)15(18)17-10-8-7-9-12(17)4/h6,12H,5,7-10H2,1-4H3/b13-6+,14-11+/t12-/m0/s1
InChIKeyXRFMLNWJTJRIQA-QNGAJWIPSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 129084394
(2Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-piperidin-1-ylhexa-2,5-dien-1-one
CID 129084636
(E,2Z)-2-ethylidene-3-fluoro-N-(1-methylpiperidin-4-yl)-N-propan-2-ylpent-3-enamide
CID 132078819
(4-Ethylidenepiperidin-1-yl)-(4-fluorocyclohexa-1,5-dien-1-yl)methanone
CID 164059830
(E)-3-fluoro-1-piperidin-1-yl-2-propan-2-ylidenehex-3-en-1-one
CID 166838462
(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one
CID 166838489
(7-Fluoro-2-methylcyclohepta-1,3,5-trien-1-yl)-piperidin-1-ylmethanone
CID 166838506
(7-Fluoro-2-methylcyclohepta-1,3-dien-1-yl)-piperidin-1-ylmethanone
CID 166838536
(2E,4Z,6E)-7-fluoro-2,3-dimethyl-1-piperidin-1-ylhepta-2,4,6-trien-1-one
CID 166838542
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-(3-methylpiperidin-1-yl)methanone
CID 167114427
(2-Fluoro-6-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 167114459
1-[5-Methyl-4-(trifluoromethyl)-2,4-hexadienoyl]piperidine
CID 15084325

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one (CID 129084795) is (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one is C/C=C(F)\C(C(=O)N1CCCC[C@@H]1C)=C(\C)CC.
What is the InChIKey of (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one?
The InChIKey is XRFMLNWJTJRIQA-QNGAJWIPSA-N. The full InChI is InChI=1S/C15H24FNO/c1-5-11(3)14(13(16)6-2)15(18)17-10-8-7-9-12(17)4/h6,12H,5,7-10H2,1-4H3/b13-6+,14-11+/t12-/m0/s1.
What are the key properties of (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one?
(Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one has a molecular weight of 253.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(E)-1-fluoroprop-1-enyl]-3-methyl-1-[(2S)-2-methylpiperidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 129084795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).