2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate

C13H21F3N2O3 — CID 95296343

IUPAC2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(2)18(9)11(19)6-7-17-12(20)21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,20)/t9-,10-/m0/s1
InChIKeyMLQGGSARFAXCHM-UWVGGRQHSA-N
MW310.32 g/mol
LogP2.45
Rot. Bonds4

About 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate (PubChem CID 95296343) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
PubChem CID95296343
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)CCNC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(2)18(9)11(19)6-7-17-12(20)21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,20)/t9-,10-/m0/s1
InChIKeyMLQGGSARFAXCHM-UWVGGRQHSA-N
XLogP2.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[3-oxo-3-[(2R)-2-[(1R)-2-oxocyclohexyl]pyrrolidin-1-yl]propyl]carbamate
CID 95975206
tert-butyl N-[3-[(2S,6S)-2-(hydroxymethyl)-6-methylpiperidin-1-yl]-3-oxopropyl]carbamate
CID 97092176
1-(2,6-dimethylpiperidin-1-yl)-3-(ethylamino)propan-1-one
CID 62833376
(4-tert-butylcyclohexyl) 3-(2,2,2-trifluoroethoxycarbonylamino)propanoate
CID 60582378
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-(methylamino)butan-1-one
CID 93314949
2,2,2-trifluoroethyl N-cyclobutylcarbamate
CID 63716209
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880632
2,2,2-trifluoroethyl N-(2-ethoxyethyl)carbamate
CID 61068488
2,2,2-trifluoroethyl N-[(1-ethylpyrrolidin-2-yl)methyl]carbamate
CID 65173333
2,2-dimethyl-3-(2,2,2-trifluoroethoxycarbonylamino)propanoic acid
CID 115427379
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 58689259

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate (CID 95296343) is 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate is C[C@H]1CCC[C@H](C)N1C(=O)CCNC(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
The InChIKey is MLQGGSARFAXCHM-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9-4-3-5-10(2)18(9)11(19)6-7-17-12(20)21-8-13(14,15)16/h9-10H,3-8H2,1-2H3,(H,17,20)/t9-,10-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate has a molecular weight of 310.32 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 95296343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).