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

C19H33NO3 — CID 58695788

IUPACtert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CO)(C1CCCCC1)C2
InChIInChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-15-9-10-16(20)12-19(11-15,13-21)14-7-5-4-6-8-14/h14-16,21H,4-13H2,1-3H3
InChIKeyQAJAOASJTRAURB-UHFFFAOYSA-N
MW323.48 g/mol
LogP4.11
Rot. Bonds2

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

tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58695788) has the molecular formula C19H33NO3 and a molecular weight of 323.48 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58695788
Molecular FormulaC19H33NO3
Molecular Weight323.48 g/mol
Exact Mass323.25
IUPAC Nametert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(CO)(C1CCCCC1)C2
InChIInChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-15-9-10-16(20)12-19(11-15,13-21)14-7-5-4-6-8-14/h14-16,21H,4-13H2,1-3H3
InChIKeyQAJAOASJTRAURB-UHFFFAOYSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58695788) is tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(CO)(C1CCCCC1)C2.
What is the InChIKey of tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QAJAOASJTRAURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO3/c1-18(2,3)23-17(22)20-15-9-10-16(20)12-19(11-15,13-21)14-7-5-4-6-8-14/h14-16,21H,4-13H2,1-3H3.
What are the key properties of tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 323.48 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58695788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).