7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

C20H24FNO4 — CID 134961642

IUPAC7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24FNO4/c1-5-25-18(23)17-15-11-10-14(22(15)19(24)26-20(2,3)4)16(17)12-6-8-13(21)9-7-12/h6-9,14-15H,5,10-11H2,1-4H3
InChIKeyLYPBNQCGGAJDDE-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.92
Rot. Bonds3

About 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate

7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (PubChem CID 134961642) has the molecular formula C20H24FNO4 and a molecular weight of 361.41 g/mol. Its IUPAC name is 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
PubChem CID134961642
Molecular FormulaC20H24FNO4
Molecular Weight361.41 g/mol
Exact Mass361.17
IUPAC Name7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2)C2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H24FNO4/c1-5-25-18(23)17-15-11-10-14(22(15)19(24)26-20(2,3)4)16(17)12-6-8-13(21)9-7-12/h6-9,14-15H,5,10-11H2,1-4H3
InChIKeyLYPBNQCGGAJDDE-UHFFFAOYSA-N
XLogP3.92
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate with MolForge

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Related Compounds

3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 21959117
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(3-isopropoxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067582
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628161
(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
methyl (1R,5S)-3-phenyl-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747238
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068032
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(4-methylpiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068033
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(pyrrolidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068494
8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322218
methyl (1R,5S)-3-phenyl-8-(3-propan-2-yloxypropylcarbamoyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747317
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-(morpholine-4-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068495
ethyl 2-[(R)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]prop-2-enoate
CID 135064107

Frequently Asked Questions

What is the IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The IUPAC name of 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate (CID 134961642) is 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate.
What is the SMILES notation for 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The canonical SMILES for 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is CCOC(=O)C1=C(c2ccc(F)cc2)C2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
The InChIKey is LYPBNQCGGAJDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4/c1-5-25-18(23)17-15-11-10-14(22(15)19(24)26-20(2,3)4)16(17)12-6-8-13(21)9-7-12/h6-9,14-15H,5,10-11H2,1-4H3.
What are the key properties of 7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate?
7-O-tert-butyl 2-O-ethyl 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate has a molecular weight of 361.41 g/mol, XLogP of 3.92, 3 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 3-(4-fluorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2,7-dicarboxylate is sourced from PubChem (CID 134961642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).