8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate

C17H27NO4 — CID 166523941

IUPAC8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
SMILESCCOC(=O)C1CC12CCC1CCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-5-21-14(19)12-10-17(12)9-8-11-6-7-13(17)18(11)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyNWPZIPHRZMWDQB-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.12
Rot. Bonds2

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

8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate (PubChem CID 166523941) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
PubChem CID166523941
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate
SMILESCCOC(=O)C1CC12CCC1CCC2N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H27NO4/c1-5-21-14(19)12-10-17(12)9-8-11-6-7-13(17)18(11)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3
InChIKeyNWPZIPHRZMWDQB-UHFFFAOYSA-N
XLogP3.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

rac-(1R,2S,4R,6S)-9-[(tert-butoxy)carbonyl]-9-azatricyclo[4.2.1.0,2,4]nonane-4-carboxylic acid
CID 138008219
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
O8-tert-butyl O2-methyl endo-8-azabicyclo[3.2.1]octane-2,8-dicarboxylate
CID 11000091
Ethyl 3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 19748295
3-(2-Ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 21255380
Diethyl 6-methyl-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 21760131
8-(Tert-butyl) 3-ethyl 8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 45489942
rel-tert-butyl(1R,3S,5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 49759556
(1R,3S,5S)-8-Tert-butyl 3-ethyl 8-azabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 52324539
tert-butyl (5S)-3-(2-ethoxy-2-oxoethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 57581771
Methyl 8-Boc-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 58017201
2-Propyl-8-aza-bicyclo[3.2.1]octane-2,8-dicarboxylic acid 8-tert-butyl ester 2-methyl ester
CID 58017255

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate (CID 166523941) is 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate is CCOC(=O)C1CC12CCC1CCC2N1C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate?
The InChIKey is NWPZIPHRZMWDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-5-21-14(19)12-10-17(12)9-8-11-6-7-13(17)18(11)15(20)22-16(2,3)4/h11-13H,5-10H2,1-4H3.
What are the key properties of 8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate?
8-O-tert-butyl 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate has a molecular weight of 309.41 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 1-O'-ethyl spiro[8-azabicyclo[3.2.1]octane-2,2'-cyclopropane]-1',8-dicarboxylate is sourced from PubChem (CID 166523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).