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

C41H77N5O8 — CID 159433598

IUPACtert-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
SMILESC.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.[2H]C1(N2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1=O
InChIInChI=1S/C15H28N2O2.2C10H17NO3.C5H11N.CH4/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1;/h13H,4-12H2,1-3H3;2*4-7H2,1-3H3;6H,1-5H2;1H4/i13D;4D2,5D2;;;
InChIKeyLRHFUGMXENGHJT-WKHIRHMKSA-N
MW773.12 g/mol
LogP7.44
Rot. Bonds1

About 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

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 (PubChem CID 159433598) has the molecular formula C41H77N5O8 and a molecular weight of 773.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID159433598
Molecular FormulaC41H77N5O8
Molecular Weight773.12 g/mol
Exact Mass772.61
IUPAC Nametert-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
SMILESC.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.[2H]C1(N2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1=O
InChIInChI=1S/C15H28N2O2.2C10H17NO3.C5H11N.CH4/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1;/h13H,4-12H2,1-3H3;2*4-7H2,1-3H3;6H,1-5H2;1H4/i13D;4D2,5D2;;;
InChIKeyLRHFUGMXENGHJT-WKHIRHMKSA-N
XLogP7.44
TPSA138.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.12
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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 4-(3,3-difluoropiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;3,3-difluoropiperidine;methane;hydrochloride
CID 158536579
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 N-(1-propan-2-ylpiperidin-3-yl)carbamate;tert-butyl N-(1-propan-2-ylpiperidin-4-yl)carbamate;tert-butyl N-[(3S)-1-propan-2-ylpiperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-propan-2-ylpiperidin-3-yl]carbamate;1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidin-4-amine;(3S)-1-propan-2-ylpiperidin-3-amine;(3R)-1-propan-2-ylpiperidin-3-amine;1-propan-2-ylpiperidine
CID 157300271
Tert-butyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-methoxypiperidine;4-methoxy-1-piperidin-4-ylpiperidine
CID 157517180
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
bis(tert-butyl (3R,5S)-3,5-dimethylpiperidine-1-carboxylate);tert-butyl (3S,5R)-3,5-dimethyl-4-propan-2-ylpiperazine-1-carboxylate;(3R,5S)-3,5-dimethylpiperidine;(2R,6S)-2,6-dimethyl-1-propan-2-ylpiperazine
CID 158040858
Tert-butyl 4-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;methanol;piperidin-4-ol;1-piperidin-4-ylpiperidin-4-ol
CID 158247662
Tert-butyl 2,2,3,3,5,5,6,6-octadeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 2,2,6,6-tetradeuterio-4-oxopiperidine-1-carboxylate;tert-butyl 3,3,5,5-tetradeuterio-4-oxopiperidine-1-carboxylate;2,2,3,3,5,5,6,6-octadeuteriomorpholine;2,2,6,6-tetradeuteriomorpholine;3,3,5,5-tetradeuteriomorpholine
CID 158347217
tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C1CCNCC1.CC(C)(C)OC(=O)N1CCC(=O)CC1.[2H]C1(N2CCCCC2)CCN(C(=O)OC(C)(C)C)CC1.[2H]C1([2H])CN(C(=O)OC(C)(C)C)CC([2H])([2H])C1=O.
What is the InChIKey of 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?
The InChIKey is LRHFUGMXENGHJT-WKHIRHMKSA-N. The full InChI is InChI=1S/C15H28N2O2.2C10H17NO3.C5H11N.CH4/c1-15(2,3)19-14(18)17-11-7-13(8-12-17)16-9-5-4-6-10-16;2*1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-2-4-6-5-3-1;/h13H,4-12H2,1-3H3;2*4-7H2,1-3H3;6H,1-5H2;1H4/i13D;4D2,5D2;;;.
What are the key properties of 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?
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 has a molecular weight of 773.12 g/mol, XLogP of 7.44, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159433598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).