tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride

C30H53ClF4N4O5 — CID 158263445

IUPACtert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCNC1
InChIInChI=1S/C15H26F2N2O2.C10H17NO3.C5H9F2N.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-5(7)2-1-3-8-4-5;/h12H,4-11H2,1-3H3;4-7H2,1-3H3;8H,1-4H2;1H
InChIKeyJPZSYPVBLPMPJZ-UHFFFAOYSA-N
MW661.22 g/mol
LogP6.13
Rot. Bonds1

About tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride

tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride (PubChem CID 158263445) has the molecular formula C30H53ClF4N4O5 and a molecular weight of 661.22 g/mol. Its IUPAC name is tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
PubChem CID158263445
Molecular FormulaC30H53ClF4N4O5
Molecular Weight661.22 g/mol
Exact Mass660.36
IUPAC Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCNC1
InChIInChI=1S/C15H26F2N2O2.C10H17NO3.C5H9F2N.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-5(7)2-1-3-8-4-5;/h12H,4-11H2,1-3H3;4-7H2,1-3H3;8H,1-4H2;1H
InChIKeyJPZSYPVBLPMPJZ-UHFFFAOYSA-N
XLogP6.13
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.22
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

acetaldehyde;tert-butyl 4-[ethyl(2,2,2-trifluoroethyl)amino]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-(2,2,2-trifluoroethylamino)piperidine-1-carboxylate;N-ethyl-N-(2,2,2-trifluoroethyl)cyclohexanamine;2,2,2-trifluoroethanamine
CID 157656039
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;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
acetyl chloride;tert-butyl 4-[acetyl(ethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-ethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 158700514
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
acetyl chloride;tert-butyl 4-[acetyl(ethyl)amino]piperidine-1-carboxylate;tert-butyl 4-(ethylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethanamine;N-ethyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 161016645
Tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;3,3-difluoro-1-piperidin-4-ylpiperidine;methane;hydrochloride
CID 167597012
Tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-piperidin-1-ylpiperidine-1-carboxylate;piperidine;1-piperidin-4-ylpiperidine
CID 158473776
Tert-butyl 4-deuterio-4-piperidin-1-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;methane;piperidine
CID 159433598
tert-butyl 4-(dimethylamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N,N-dimethylpiperidin-4-amine
CID 160437186
Tert-butyl 4-morpholin-4-ylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;morpholine
CID 160790756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride?
The IUPAC name of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride (CID 158263445) is tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride?
The canonical SMILES for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(C)(C)OC(=O)N1CCC(N2CCCC(F)(F)C2)CC1.Cl.FC1(F)CCCNC1.
What is the InChIKey of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride?
The InChIKey is JPZSYPVBLPMPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2.C10H17NO3.C5H9F2N.ClH/c1-14(2,3)21-13(20)18-9-5-12(6-10-18)19-8-4-7-15(16,17)11-19;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;6-5(7)2-1-3-8-4-5;/h12H,4-11H2,1-3H3;4-7H2,1-3H3;8H,1-4H2;1H.
What are the key properties of tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride?
tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride has a molecular weight of 661.22 g/mol, XLogP of 6.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;hydrochloride is sourced from PubChem (CID 158263445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).