[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate

C13H23F3N2O2 — CID 174969503

IUPAC[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(N1CCC(OC(=O)NC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-9(13(14,15)16)18-7-5-10(6-8-18)20-11(19)17-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyBQLZQHGNKUMZQR-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.93
Rot. Bonds2

About [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate

[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 174969503) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate
PubChem CID174969503
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(N1CCC(OC(=O)NC(C)(C)C)CC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-9(13(14,15)16)18-7-5-10(6-8-18)20-11(19)17-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyBQLZQHGNKUMZQR-UHFFFAOYSA-N
XLogP2.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-carbamoylpiperidin-4-yl) N-tert-butylcarbamate
CID 90693574
(1-ethylpiperidin-4-yl) N-tert-butylcarbamate
CID 174424226
(1-ethoxypiperidin-4-yl) N-tert-butylcarbamate
CID 175304424
[(3R)-1-[[1-(trifluoromethyl)cyclopropyl]methyl]pyrrolidin-3-yl] N-tert-butylcarbamate
CID 175578159
[(4R)-1-methyldiazinan-4-yl] N-tert-butylcarbamate
CID 175379340
1-(1,1,1-trifluoropropan-2-yl)piperidin-4-amine;dihydrochloride
CID 139369273
(3-sulfanylcyclobutyl) N-tert-butylcarbamate
CID 165144304
N-tert-butyl-1-propan-2-ylpiperidine-4-carboxamide
CID 155453359
(2S)-N-cyclohexyl-2-[4-[(2S)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]propanamide
CID 124612307
[1-(4-bromo-2-fluorophenyl)piperidin-4-yl] N-tert-butylcarbamate
CID 170167231
[1-[3-carbamoyl-6-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl] N-tert-butylcarbamate
CID 174652149
[1-(6-chloro-3-pyridinyl)piperidin-4-yl] N-tert-butylcarbamate
CID 174550196

Frequently Asked Questions

What is the IUPAC name of [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate (CID 174969503) is [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate is CC(N1CCC(OC(=O)NC(C)(C)C)CC1)C(F)(F)F.
What is the InChIKey of [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is BQLZQHGNKUMZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-9(13(14,15)16)18-7-5-10(6-8-18)20-11(19)17-12(2,3)4/h9-10H,5-8H2,1-4H3,(H,17,19).
What are the key properties of [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate?
[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 296.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174969503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).