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

C22H22ClNO3 — CID 171968998

IUPACbenzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClNO3/c1-15-9-17(7-8-21(15)23)18-10-19-13-26-14-20(11-18)24(19)22(25)27-12-16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3
InChIKeyVSOBBLLNHJGCCE-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.84
Rot. Bonds3

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

benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171968998) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171968998
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Namebenzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)ccc1Cl
InChIInChI=1S/C22H22ClNO3/c1-15-9-17(7-8-21(15)23)18-10-19-13-26-14-20(11-18)24(19)22(25)27-12-16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3
InChIKeyVSOBBLLNHJGCCE-UHFFFAOYSA-N
XLogP4.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-(4-fluoro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968988
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
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
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-(3-propan-2-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968176
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967715
benzyl 7-(3-bromophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969556
benzyl 7-(4-methoxycarbonylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967909
benzyl 7-(6-cyano-5-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968089
benzyl 7-[4-(methylcarbamoyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968078

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171968998) is benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cc(C2=CC3COCC(C2)N3C(=O)OCc2ccccc2)ccc1Cl.
What is the InChIKey of benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is VSOBBLLNHJGCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-15-9-17(7-8-21(15)23)18-10-19-13-26-14-20(11-18)24(19)22(25)27-12-16-5-3-2-4-6-16/h2-10,19-20H,11-14H2,1H3.
What are the key properties of benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 383.88 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171968998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).