8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C17H29NO4 — CID 58017255

IUPAC8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCC1(C(=O)OC)CCC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-10-17(14(19)21-5)11-9-12-7-8-13(17)18(12)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyQECJVNYXAKCAHY-UHFFFAOYSA-N
MW311.42 g/mol
LogP3.51
Rot. Bonds3

About 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 58017255) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID58017255
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Name8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCCC1(C(=O)OC)CCC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H29NO4/c1-6-10-17(14(19)21-5)11-9-12-7-8-13(17)18(12)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3
InChIKeyQECJVNYXAKCAHY-UHFFFAOYSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 58017255) is 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCCC1(C(=O)OC)CCC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is QECJVNYXAKCAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-10-17(14(19)21-5)11-9-12-7-8-13(17)18(12)15(20)22-16(2,3)4/h12-13H,6-11H2,1-5H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl 2-propyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 58017255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).