tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

C35H63N5O7S — CID 161480996

IUPACtert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1
InChIInChI=1S/C18H33NO5S.C17H30N4O2/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15;1-16(2,3)23-15(22)21-11-9-17(10-12-21,13-19-20-18)14-7-5-4-6-8-14/h15H,5-14H2,1-4H3;14H,4-13H2,1-3H3
InChIKeyWEISVYPSZTZLRV-UHFFFAOYSA-N
MW697.98 g/mol
LogP8.45
Rot. Bonds7

About tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 161480996) has the molecular formula C35H63N5O7S and a molecular weight of 697.98 g/mol. Its IUPAC name is tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID161480996
Molecular FormulaC35H63N5O7S
Molecular Weight697.98 g/mol
Exact Mass697.44
IUPAC Nametert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1
InChIInChI=1S/C18H33NO5S.C17H30N4O2/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15;1-16(2,3)23-15(22)21-11-9-17(10-12-21,13-19-20-18)14-7-5-4-6-8-14/h15H,5-14H2,1-4H3;14H,4-13H2,1-3H3
InChIKeyWEISVYPSZTZLRV-UHFFFAOYSA-N
XLogP8.45
TPSA151.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.98
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyclohexyl-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 21018689
tert-butyl 4-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248402
tert-butyl 4-methyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22248052
tert-butyl 4-cyclohexyl-4-[(1-hydroxypropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 20743550
tert-butyl 4-cyclohexyl-4-methoxypiperidine-1-carboxylate
CID 22492894
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CID 178190091
tert-butyl 4-cyclohexyl-4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 58602432
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CID 159322786
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 13008759
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 175544616
tert-butyl 4-[(4-chlorobutanoylamino)methyl]-4-cyclohexylpiperidine-1-carboxylate
CID 21018694

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate (CID 161480996) is tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN=[N+]=[N-])(C2CCCCC2)CC1.CC(C)(C)OC(=O)N1CCC(COS(C)(=O)=O)(C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is WEISVYPSZTZLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO5S.C17H30N4O2/c1-17(2,3)24-16(20)19-12-10-18(11-13-19,14-23-25(4,21)22)15-8-6-5-7-9-15;1-16(2,3)23-15(22)21-11-9-17(10-12-21,13-19-20-18)14-7-5-4-6-8-14/h15H,5-14H2,1-4H3;14H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 697.98 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(azidomethyl)-4-cyclohexylpiperidine-1-carboxylate;tert-butyl 4-cyclohexyl-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 161480996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).