tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine

C29H54F6N6O4 — CID 159310433

IUPACtert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2.C10H20N2O2.C7H13F3N2/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-7(9,10)5-12-3-1-6(11)2-4-12/h9H,4-8H2,1-3H3,(H,16,18);8,11H,4-7H2,1-3H3,(H,12,13);6H,1-5,11H2
InChIKeyLCLSZIPVSNOLSO-UHFFFAOYSA-N
MW664.78 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine

tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine (PubChem CID 159310433) has the molecular formula C29H54F6N6O4 and a molecular weight of 664.78 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
PubChem CID159310433
Molecular FormulaC29H54F6N6O4
Molecular Weight664.78 g/mol
Exact Mass664.41
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
SMILESCC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O2.C10H20N2O2.C7H13F3N2/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-7(9,10)5-12-3-1-6(11)2-4-12/h9H,4-8H2,1-3H3,(H,16,18);8,11H,4-7H2,1-3H3,(H,12,13);6H,1-5,11H2
InChIKeyLCLSZIPVSNOLSO-UHFFFAOYSA-N
XLogP4.77
TPSA121.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.78
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;ethane
CID 142058542
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158002516
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
CID 158263445
tert-butyl N-piperidin-4-ylcarbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 158438383
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158536579
tert-butyl (3S)-3-(aminomethyl)piperidine-1-carboxylate;tert-butyl (3S)-3-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate;2,2,2-trifluoro-N-[[(3R)-piperidin-3-yl]methyl]acetamide;hydrochloride
CID 159855704
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
tert-butyl N-[1-(3-fluoropiperidin-4-yl)piperidin-4-yl]carbamate
CID 172590844
tert-butyl N-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]carbamate
CID 172590956
Tert-butyl 4-[1-(3,3-difluoropiperidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 176107078
Tert-butyl 9-(3,3-difluoropiperidin-4-yl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107155
tert-butyl 9-[(4S)-3,3-difluoropiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107236

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine (CID 159310433) is tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine is CC(C)(C)OC(=O)NC1CCN(CC(F)(F)F)CC1.CC(C)(C)OC(=O)NC1CCNCC1.NC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine?
The InChIKey is LCLSZIPVSNOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2.C10H20N2O2.C7H13F3N2/c1-11(2,3)19-10(18)16-9-4-6-17(7-5-9)8-12(13,14)15;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;8-7(9,10)5-12-3-1-6(11)2-4-12/h9H,4-8H2,1-3H3,(H,16,18);8,11H,4-7H2,1-3H3,(H,12,13);6H,1-5,11H2.
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine?
tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine has a molecular weight of 664.78 g/mol, XLogP of 4.77, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]carbamate;1-(2,2,2-trifluoroethyl)piperidin-4-amine is sourced from PubChem (CID 159310433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).