methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate

C13H17F3N2O4 — CID 146099473

IUPACmethyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O4/c1-22-11(20)5-4-10(19)18-6-2-3-9(7-18)12(21)17-8-13(14,15)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,21)/b5-4+
InChIKeySGADFQUMCGFUTN-SNAWJCMRSA-N
MW322.28 g/mol
LogP0.63
Rot. Bonds4

About methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate

methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate (PubChem CID 146099473) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
PubChem CID146099473
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namemethyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N1CCCC(C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O4/c1-22-11(20)5-4-10(19)18-6-2-3-9(7-18)12(21)17-8-13(14,15)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,21)/b5-4+
InChIKeySGADFQUMCGFUTN-SNAWJCMRSA-N
XLogP0.63
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-1-pent-2-enoylpiperidine-3-carboxamide
CID 126804577
(3R)-1-[(2S)-2-hydroxy-3-methoxypropyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 99847417
(3S)-1-(2-phenylacetyl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94098690
tert-butyl (3S)-3-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylate
CID 67294567
(3R)-1-[2-(4-fluorophenyl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 94168679
(3R)-N-[(2S)-2-hydroxy-3-methoxy-2-methylpropyl]-1-propanoylpiperidine-3-carboxamide
CID 95783277
methyl 3-(butylcarbamoyl)piperidine-1-carboxylate
CID 110754259
1-[2-(difluoromethoxy)benzoyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55637901
N-ethyl-1-propanoylpiperidine-3-carboxamide
CID 68576487
N-(2-amino-2-methylpropyl)-1-butanoylpiperidine-3-carboxamide
CID 119629275
methyl 2-[[1-(2-methylpropanoyl)piperidine-3-carbonyl]amino]acetate
CID 43431630
3-(N'-hydroxycarbamimidoyl)-N-(2,2,2-trifluoroethyl)piperidine-1-carboxamide
CID 113463057

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate (CID 146099473) is methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate is COC(=O)/C=C/C(=O)N1CCCC(C(=O)NCC(F)(F)F)C1.
What is the InChIKey of methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate?
The InChIKey is SGADFQUMCGFUTN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-22-11(20)5-4-10(19)18-6-2-3-9(7-18)12(21)17-8-13(14,15)16/h4-5,9H,2-3,6-8H2,1H3,(H,17,21)/b5-4+.
What are the key properties of methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate?
methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate has a molecular weight of 322.28 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-[3-(2,2,2-trifluoroethylcarbamoyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 146099473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).