tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C17H32N2O3 — CID 91812183

IUPACtert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)NCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-15(2,3)18-11-17(21)9-12-7-8-13(10-17)19(12)14(20)22-16(4,5)6/h12-13,18,21H,7-11H2,1-6H3
InChIKeyLHMCFRAWROPFEE-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.67
Rot. Bonds2

About tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 91812183) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID91812183
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Nametert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)NCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H32N2O3/c1-15(2,3)18-11-17(21)9-12-7-8-13(10-17)19(12)14(20)22-16(4,5)6/h12-13,18,21H,7-11H2,1-6H3
InChIKeyLHMCFRAWROPFEE-UHFFFAOYSA-N
XLogP2.67
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 91812183) is tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)NCC1(O)CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is LHMCFRAWROPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-15(2,3)18-11-17(21)9-12-7-8-13(10-17)19(12)14(20)22-16(4,5)6/h12-13,18,21H,7-11H2,1-6H3.
What are the key properties of tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(tert-butylamino)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 91812183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).