7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

C14H21NO4 — CID 141310618

IUPAC7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyBCOKFTGKZOBFDU-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.26
Rot. Bonds2

About 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (PubChem CID 141310618) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
PubChem CID141310618
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h8-9,11H,5-7H2,1-4H3
InChIKeyBCOKFTGKZOBFDU-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate with MolForge

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Related Compounds

(-)-Anhydroecgonine methyl ester
CID 119478
Methyl 8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 592280
Ecgonidine ethyl ester
CID 25222744
Ecgonidine methyl ester mesylate
CID 14355582
Ethyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 251887
methyl (1R,5S)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate;hydrobromide
CID 168475405
8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
methyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 10487649
Methyl 2-(2-methoxycarbonylcyclohexen-1-yl)-2,5-dihydropyrrole-1-carboxylate
CID 135001411
tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
CID 135032295
Tert-butyl 2-(2-ethoxycarbonylprop-2-enyl)pyrrolidine-1-carboxylate
CID 166446541
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (CID 141310618) is 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is CCOC(=O)C1=CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The InChIKey is BCOKFTGKZOBFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-18-12(16)10-8-9-6-7-11(10)15(9)13(17)19-14(2,3)4/h8-9,11H,5-7H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 141310618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).