8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

C23H31NO5 — CID 142678860

IUPAC8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO5/c1-23(2,3)29-22(27)24-17-11-12-19(24)20(21(26)28-4)18(14-17)16-9-7-15(8-10-16)6-5-13-25/h7-10,17,19,25H,5-6,11-14H2,1-4H3
InChIKeyNFNCGNBNYAGUMP-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.71
Rot. Bonds5

About 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (PubChem CID 142678860) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
PubChem CID142678860
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(CCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C23H31NO5/c1-23(2,3)29-22(27)24-17-11-12-19(24)20(21(26)28-4)18(14-17)16-9-7-15(8-10-16)6-5-13-25/h7-10,17,19,25H,5-6,11-14H2,1-4H3
InChIKeyNFNCGNBNYAGUMP-UHFFFAOYSA-N
XLogP3.71
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-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
methyl (1R,5S)-3-phenyl-8-(piperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747322
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25067635
(1R,5S)-methyl 3-(2,4-difluorophenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628161
methyl (1R,5S)-3-(3-cyanophenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143939
(1R,5S)-methyl 8-methyl-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 11507148
3-(4-Fluoro-phenyl)-7-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]oct-2-ene-2-carboxylic acid methyl ester
CID 44322219
methyl (1R,5S)-8-(4-hydroxypiperidine-1-carbonyl)-3-phenyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 24747327
(1R,5S)-methyl 3-(4-acetylphenyl)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 42628134
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-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068034
methyl (1R,5S)-3-(3-fluoro-4-phenylphenyl)-8-(4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 44143857

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate (CID 142678860) is 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is COC(=O)C1=C(c2ccc(CCCO)cc2)CC2CCC1N2C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
The InChIKey is NFNCGNBNYAGUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-23(2,3)29-22(27)24-17-11-12-19(24)20(21(26)28-4)18(14-17)16-9-7-15(8-10-16)6-5-13-25/h7-10,17,19,25H,5-6,11-14H2,1-4H3.
What are the key properties of 8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate has a molecular weight of 401.50 g/mol, XLogP of 3.71, 5 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 3-[4-(3-hydroxypropyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate is sourced from PubChem (CID 142678860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).