tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H41N3O3 — CID 68828193

IUPACtert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O3/c1-6-24(7-2)21(27)25(17-11-9-8-10-12-17)20-15-18-13-14-19(16-20)26(18)22(28)29-23(3,4)5/h17-20H,6-16H2,1-5H3
InChIKeyCYLOOTNDIYJXJG-UHFFFAOYSA-N
MW407.60 g/mol
LogP5.01
Rot. Bonds4

About tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 68828193) has the molecular formula C23H41N3O3 and a molecular weight of 407.60 g/mol. Its IUPAC name is tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID68828193
Molecular FormulaC23H41N3O3
Molecular Weight407.60 g/mol
Exact Mass407.31
IUPAC Nametert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H41N3O3/c1-6-24(7-2)21(27)25(17-11-9-8-10-12-17)20-15-18-13-14-19(16-20)26(18)22(28)29-23(3,4)5/h17-20H,6-16H2,1-5H3
InChIKeyCYLOOTNDIYJXJG-UHFFFAOYSA-N
XLogP5.01
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 3-(3-cyclohexylpropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944787
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl (5R)-3-(cyclobutylmethoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144719684
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-undecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941694
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 3-octanoyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950084
tert-butyl (5S)-3-nitroso-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 129066561

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 68828193) is tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCN(CC)C(=O)N(C1CCCCC1)C1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CYLOOTNDIYJXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3/c1-6-24(7-2)21(27)25(17-11-9-8-10-12-17)20-15-18-13-14-19(16-20)26(18)22(28)29-23(3,4)5/h17-20H,6-16H2,1-5H3.
What are the key properties of tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 407.60 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclohexyl(diethylcarbamoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 68828193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).