2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate

C19H30F3NO3 — CID 169114005

IUPAC2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](CC2CCCCCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C19H30F3NO3/c1-14-9-10-16(11-15-7-5-3-2-4-6-8-15)23(12-14)17(24)18(25)26-13-19(20,21)22/h14-16H,2-13H2,1H3/t14-,16+/m0/s1
InChIKeyDSOTZMNYOPTVGU-GOEBONIOSA-N
MW377.45 g/mol
LogP4.47
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate

2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate (PubChem CID 169114005) has the molecular formula C19H30F3NO3 and a molecular weight of 377.45 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate
PubChem CID169114005
Molecular FormulaC19H30F3NO3
Molecular Weight377.45 g/mol
Exact Mass377.22
IUPAC Name2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate
SMILESC[C@H]1CC[C@H](CC2CCCCCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C19H30F3NO3/c1-14-9-10-16(11-15-7-5-3-2-4-6-8-15)23(12-14)17(24)18(25)26-13-19(20,21)22/h14-16H,2-13H2,1H3/t14-,16+/m0/s1
InChIKeyDSOTZMNYOPTVGU-GOEBONIOSA-N
XLogP4.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.47
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)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate (CID 169114005) is 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate is C[C@H]1CC[C@H](CC2CCCCCCC2)N(C(=O)C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
The InChIKey is DSOTZMNYOPTVGU-GOEBONIOSA-N. The full InChI is InChI=1S/C19H30F3NO3/c1-14-9-10-16(11-15-7-5-3-2-4-6-8-15)23(12-14)17(24)18(25)26-13-19(20,21)22/h14-16H,2-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[(2R,5S)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate has a molecular weight of 377.45 g/mol, XLogP of 4.47, 3 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)-2-(cyclooctylmethyl)-5-methylpiperidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 169114005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).