benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C23H24N2O4 — CID 171968078

IUPACbenzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O4/c1-24-22(26)18-9-7-17(8-10-18)19-11-20-14-28-15-21(12-19)25(20)23(27)29-13-16-5-3-2-4-6-16/h2-11,20-21H,12-15H2,1H3,(H,24,26)
InChIKeyORFUZPCXJZXZRR-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.24
Rot. Bonds4

About benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968078) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968078
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namebenzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H24N2O4/c1-24-22(26)18-9-7-17(8-10-18)19-11-20-14-28-15-21(12-19)25(20)23(27)29-13-16-5-3-2-4-6-16/h2-11,20-21H,12-15H2,1H3,(H,24,26)
InChIKeyORFUZPCXJZXZRR-UHFFFAOYSA-N
XLogP3.24
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 3-[4-(methylcarbamoyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968407
benzyl 7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969295
benzyl 7-[4-(aminomethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969374
benzyl 7-(4-ethenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969068
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
tert-butyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970405
benzyl 7-(3-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968176
benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998
benzyl 7-(3-tert-butylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967880
benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968078) is benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CNC(=O)c1ccc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is ORFUZPCXJZXZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-24-22(26)18-9-7-17(8-10-18)19-11-20-14-28-15-21(12-19)25(20)23(27)29-13-16-5-3-2-4-6-16/h2-11,20-21H,12-15H2,1H3,(H,24,26).
What are the key properties of benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).