2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate

C15H22F3NO3 — CID 164753456

IUPAC2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(C2CCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO3/c1-10-6-7-12(11-4-2-3-5-11)19(8-10)13(20)14(21)22-9-15(16,17)18/h10-12H,2-9H2,1H3
InChIKeyPETYQAKZFVBTTP-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.91
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate

2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate (PubChem CID 164753456) has the molecular formula C15H22F3NO3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate
PubChem CID164753456
Molecular FormulaC15H22F3NO3
Molecular Weight321.34 g/mol
Exact Mass321.16
IUPAC Name2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate
SMILESCC1CCC(C2CCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C15H22F3NO3/c1-10-6-7-12(11-4-2-3-5-11)19(8-10)13(20)14(21)22-9-15(16,17)18/h10-12H,2-9H2,1H3
InChIKeyPETYQAKZFVBTTP-UHFFFAOYSA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-Trifluoroethyl 2-(2-cyclopentylpiperidin-1-yl)-2-oxoacetate
CID 164750850
2,2,2-trifluoroethyl 2-[(2S,5R)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
CID 169113118
2,2,2-Trifluoroethyl 2-[5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate
CID 169113133
2,2,2-Trifluoroethyl 2-(2-cyclobutyl-5-methylpiperidin-1-yl)-2-oxoacetate
CID 169113157
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(1-methylcyclopropyl)piperidin-1-yl]-2-oxoacetate
CID 169113177
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-(oxan-4-yl)piperidin-1-yl]-2-oxoacetate
CID 169113678
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate
CID 169113815
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate
CID 169114005
2,2,2-Trifluoroethyl 2-[5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate
CID 169114069
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-propan-2-ylpiperidin-1-yl]-2-oxoacetate
CID 169114141
2,2,2-Trifluoroethyl 2-(5-methyl-2-propan-2-ylpiperidin-1-yl)-2-oxoacetate
CID 169114167
2,2,2-Trifluoroethyl 2-(2,5-diethylpiperidin-1-yl)-2-oxoacetate
CID 169114468

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate (CID 164753456) is 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate is CC1CCC(C2CCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate?
The InChIKey is PETYQAKZFVBTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO3/c1-10-6-7-12(11-4-2-3-5-11)19(8-10)13(20)14(21)22-9-15(16,17)18/h10-12H,2-9H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate?
2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate has a molecular weight of 321.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-cyclopentyl-5-methylpiperidin-1-yl)-2-oxoacetate is sourced from PubChem (CID 164753456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).