benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C25H29NO2 — CID 134116312

IUPACbenzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)c1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-25(2,3)21-13-9-19(10-14-21)23-20-11-15-22(16-12-20)26(23)24(27)28-17-18-7-5-4-6-8-18/h4-11,13-15,20,22-23H,12,16-17H2,1-3H3
InChIKeySUBUBHBWIFMHGH-UHFFFAOYSA-N
MW375.51 g/mol
LogP6.01
Rot. Bonds3

About benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 134116312) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID134116312
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Namebenzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)c1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H29NO2/c1-25(2,3)21-13-9-19(10-14-21)23-20-11-15-22(16-12-20)26(23)24(27)28-17-18-7-5-4-6-8-18/h4-11,13-15,20,22-23H,12,16-17H2,1-3H3
InChIKeySUBUBHBWIFMHGH-UHFFFAOYSA-N
XLogP6.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-phenyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 563561
benzyl 3-(4-methylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 56693981
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
2-O-benzyl 3-O-tert-butyl 2,3-diazabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 22902175
benzyl 3-[1-(4-bromophenyl)-1-hydroxyethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 71145556
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl (2S)-2-(hydroxymethyl)-5-methoxypyrrolidine-1-carboxylate
CID 101130465
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 134116312) is benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CC(C)(C)c1ccc(C2C3C=CC(CC3)N2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is SUBUBHBWIFMHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-25(2,3)21-13-9-19(10-14-21)23-20-11-15-22(16-12-20)26(23)24(27)28-17-18-7-5-4-6-8-18/h4-11,13-15,20,22-23H,12,16-17H2,1-3H3.
What are the key properties of benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 6.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-tert-butylphenyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 134116312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).