2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate

C14H17F6NO3 — CID 169113815

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H17F6NO3/c1-8-2-3-9(12(4-5-12)14(18,19)20)21(6-8)10(22)11(23)24-7-13(15,16)17/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyQIFHZKYBUQRFGG-DTWKUNHWSA-N
MW361.28 g/mol
LogP3.06
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate (PubChem CID 169113815) has the molecular formula C14H17F6NO3 and a molecular weight of 361.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate
PubChem CID169113815
Molecular FormulaC14H17F6NO3
Molecular Weight361.28 g/mol
Exact Mass361.11
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C14H17F6NO3/c1-8-2-3-9(12(4-5-12)14(18,19)20)21(6-8)10(22)11(23)24-7-13(15,16)17/h8-9H,2-7H2,1H3/t8-,9+/m0/s1
InChIKeyQIFHZKYBUQRFGG-DTWKUNHWSA-N
XLogP3.06
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate (CID 169113815) is 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](C2(C(F)(F)F)CC2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate?
The InChIKey is QIFHZKYBUQRFGG-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H17F6NO3/c1-8-2-3-9(12(4-5-12)14(18,19)20)21(6-8)10(22)11(23)24-7-13(15,16)17/h8-9H,2-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate has a molecular weight of 361.28 g/mol, XLogP of 3.06, 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-[(2R,5S)-5-methyl-2-[1-(trifluoromethyl)cyclopropyl]piperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169113815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).