8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

C16H27NO4 — CID 150421264

IUPAC8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1CCC2CCC1(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-20-13(18)12-8-7-11-9-10-16(12,5)17(11)14(19)21-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyHHVGZMONWLCHKU-UHFFFAOYSA-N
MW297.39 g/mol
LogP3.12
Rot. Bonds2

About 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate

8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (PubChem CID 150421264) has the molecular formula C16H27NO4 and a molecular weight of 297.39 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
PubChem CID150421264
Molecular FormulaC16H27NO4
Molecular Weight297.39 g/mol
Exact Mass297.19
IUPAC Name8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
SMILESCCOC(=O)C1CCC2CCC1(C)N2C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-6-20-13(18)12-8-7-11-9-10-16(12,5)17(11)14(19)21-15(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyHHVGZMONWLCHKU-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate with MolForge

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Related Compounds

2-{8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octan-3-yl}acetic acid
CID 70224725
Ethyl 2-{8-methyl-8-azabicyclo[3.2.1]octan-3-yl}acetate
CID 53795717
8-[(Tert-butoxy)carbonyl]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CID 66801490
2-(8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]octan-3-yl)-2-fluoroacetic acid
CID 178344206
Tropane-2b-carboxylic acid methyl ester
CID 129718805
methyl (1R,5R)-1-(1-fluoropropyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 69293957
Propionylecgonine methyl ester
CID 557710
Dimethyl 1-butyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 91283796
Tropan-2 beta-carboxylic acid isopropyl ester
CID 129714395
Tropane-2-carboxylic acid isopropylester
CID 129848761
5-O-tert-butyl 3-O,7-O-diethyl (1R,2R,3R,4R,6R)-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
CID 135069872
dimethyl (2R)-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 135080971

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate (CID 150421264) is 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is CCOC(=O)C1CCC2CCC1(C)N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
The InChIKey is HHVGZMONWLCHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-6-20-13(18)12-8-7-11-9-10-16(12,5)17(11)14(19)21-15(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of 8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate?
8-O-tert-butyl 2-O-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate has a molecular weight of 297.39 g/mol, XLogP of 3.12, 2 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-ethyl 1-methyl-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate is sourced from PubChem (CID 150421264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).