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

C32H61ClF4N4O5 — CID 158002516

IUPACtert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
SMILESC.C.CC(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.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;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;2*1H4;1H
InChIKeySANLGWOGPXUKIK-UHFFFAOYSA-N
MW693.31 g/mol
LogP7.40
Rot. Bonds1

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

tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride (PubChem CID 158002516) has the molecular formula C32H61ClF4N4O5 and a molecular weight of 693.31 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;methane;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
PubChem CID158002516
Molecular FormulaC32H61ClF4N4O5
Molecular Weight693.31 g/mol
Exact Mass692.43
IUPAC Nametert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
SMILESC.C.CC(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.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;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;2*1H4;1H
InChIKeySANLGWOGPXUKIK-UHFFFAOYSA-N
XLogP7.40
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.31
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

acetyl acetate;tert-butyl 4-[acetyl(methoxy)amino]piperidine-1-carboxylate;tert-butyl 4-(methoxyamino)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;N-methoxy-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]acetamide
CID 157056579
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;hydrochloride
CID 158263445
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-(1-methylpiperidin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-methylpiperidin-4-one;1-(1-methylpiperidin-4-yl)piperazine
CID 157070202
tert-butyl 4-oxopiperidine-1-carboxylate;tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate;(2R,6S)-1,2,6-trimethylpiperazine;(2R,6S)-1,2,6-trimethyl-4-piperidin-4-ylpiperazine
CID 157675088
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-piperidin-4-ylacetamide;hydrochloride
CID 157697688

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;methane;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;methane;hydrochloride (CID 158002516) is tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;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;methane;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;methane;hydrochloride is C.C.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;methane;hydrochloride?
The InChIKey is SANLGWOGPXUKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N2O2.C10H17NO3.C5H9F2N.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;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;2*1H4;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;methane;hydrochloride?
tert-butyl 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride has a molecular weight of 693.31 g/mol, XLogP of 7.40, 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;methane;hydrochloride is sourced from PubChem (CID 158002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).