tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride

C27H53ClF4N4O2 — CID 167597012

IUPACtert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCN(C2CCNCC2)C1
InChIInChI=1S/C15H26F2N2O2.C10H18F2N2.2CH4.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;11-10(12)4-1-7-14(8-10)9-2-5-13-6-3-9;;;/h12H,4-11H2,1-3H3;9,13H,1-8H2;2*1H4;1H
InChIKeyAPUIDNZWYOFQCG-UHFFFAOYSA-N
MW577.19 g/mol
LogP6.28
Rot. Bonds2

About tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride

tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride (PubChem CID 167597012) has the molecular formula C27H53ClF4N4O2 and a molecular weight of 577.19 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
PubChem CID167597012
Molecular FormulaC27H53ClF4N4O2
Molecular Weight577.19 g/mol
Exact Mass576.38
IUPAC Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
SMILESC.C.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCN(C2CCNCC2)C1
InChIInChI=1S/C15H26F2N2O2.C10H18F2N2.2CH4.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;11-10(12)4-1-7-14(8-10)9-2-5-13-6-3-9;;;/h12H,4-11H2,1-3H3;9,13H,1-8H2;2*1H4;1H
InChIKeyAPUIDNZWYOFQCG-UHFFFAOYSA-N
XLogP6.28
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.19
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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 3-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;3-methyl-4-piperidin-1-ylpiperidine;2,2,2-trifluoroacetic acid
CID 158595437
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
Tert-butyl 4-(4,4-difluorocyclohexyl)piperazine-1-carboxylate;1-(4,4-difluorocyclohexyl)piperazine;hydrochloride
CID 175810351
Tert-butyl 4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]piperidine-1-carboxylate;1-(piperidin-4-ylmethyl)-4-(trifluoromethyl)piperidine
CID 175810514
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
tert-butyl 9-[(4R)-3,3-difluoropiperidin-4-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 176107325
tert-butyl (4R)-3,3-difluoro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 97290116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride?
The IUPAC name of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride (CID 167597012) is tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride?
The canonical SMILES for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride is C.C.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCN(C2CCNCC2)C1.
What is the InChIKey of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride?
The InChIKey is APUIDNZWYOFQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2.C10H18F2N2.2CH4.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;11-10(12)4-1-7-14(8-10)9-2-5-13-6-3-9;;;/h12H,4-11H2,1-3H3;9,13H,1-8H2;2*1H4;1H.
What are the key properties of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride?
tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride has a molecular weight of 577.19 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride is sourced from PubChem (CID 167597012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).