cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C16H28N2O2 — CID 134507440

IUPACcyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCCCC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)17-10-12-9-13(11-17)18(12)15(19)20-14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3
InChIKeyKVEMXONPPHRNFR-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.01
Rot. Bonds1

About cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 134507440) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Namecyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID134507440
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Namecyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCCCC1
InChIInChI=1S/C16H28N2O2/c1-16(2,3)17-10-12-9-13(11-17)18(12)15(19)20-14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3
InChIKeyKVEMXONPPHRNFR-UHFFFAOYSA-N
XLogP3.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

oxan-4-yl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 134510586
cyclohexyl 2-tert-butylsulfanylacetate
CID 78840380
[(1R,7S)-9-tert-butyl-9-azabicyclo[5.3.1]undecan-11-yl] acetate
CID 46242326
tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
cyclooctyl carbonochloridate;ethane
CID 144532416
tert-butyl 3-methyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 126759795
cycloheptadecyl acetate
CID 57215828
cyclohexyl (4-methoxycarbonyloxycyclohexyl) carbonate
CID 23066096
dicyclononyl carbonate
CID 139618210
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
[3,5-bis(cyclohexyloxycarbonyloxy)cyclohexyl] cyclohexyl carbonate
CID 23066782
3-tert-butyl-6-sulfanyl-3,6-diazabicyclo[3.1.1]heptane
CID 167027579

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 134507440) is cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)N1CC2CC(C1)N2C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is KVEMXONPPHRNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-16(2,3)17-10-12-9-13(11-17)18(12)15(19)20-14-7-5-4-6-8-14/h12-14H,4-11H2,1-3H3.
What are the key properties of cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-tert-butyl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 134507440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).