8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C14H21NO5 — CID 131728965

IUPAC8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-5-6-9(15)11(10(16)7-8)12(17)19-4/h8-9,16H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyCILKQBGPSRRHQR-DTWKUNHWSA-N
MW283.32 g/mol
LogP2.14
Rot. Bonds1

About 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 131728965) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID131728965
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(O)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-5-6-9(15)11(10(16)7-8)12(17)19-4/h8-9,16H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyCILKQBGPSRRHQR-DTWKUNHWSA-N
XLogP2.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(1,1-Dimethylethyl) 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 46941821
Methyl 3-hydroxy-10-methyl-10-azabicyclo[4.3.1]dec-2-ene-2-carboxylate
CID 54735288
8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
2-Methoxycarbonyl-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylic acid
CID 126650142
8-O-tert-butyl 2-O-methyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 126678393
(rac.)-(1R*,5S*)-3-Trifluoromethanesulfonyloxy-8-aza-bicyclo[3.2.1]oct-2-ene-2,8-dicarboxylic Acid 8-tert-butyl Ester 2-methyl Ester
CID 131728966
Dehydroecgonine
CID 129672166
8-O-tert-butyl 2-O-methyl 3-[tert-butyl(dimethyl)silyl]oxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 134940191
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
9-Azabicyclo(4.2.1)non-2-ene-2,9-dicarboxylic acid, 9-(1,1-dimethylethyl)ester, (1R)-
CID 180354
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
(1R,5S)-8-(tert-Butoxycarbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 10586975

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 131728965) is 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=C(O)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is CILKQBGPSRRHQR-DTWKUNHWSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-5-6-9(15)11(10(16)7-8)12(17)19-4/h8-9,16H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 283.32 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 131728965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).