benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C20H23N3O3 — CID 171969506

IUPACbenzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1nn(C)cc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O3/c1-14-19(10-22(2)21-14)16-8-17-12-25-13-18(9-16)23(17)20(24)26-11-15-6-4-3-5-7-15/h3-8,10,17-18H,9,11-13H2,1-2H3
InChIKeyUKMZWZICULQEBC-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.92
Rot. Bonds3

About benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969506) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969506
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Namebenzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1nn(C)cc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C20H23N3O3/c1-14-19(10-22(2)21-14)16-8-17-12-25-13-18(9-16)23(17)20(24)26-11-15-6-4-3-5-7-15/h3-8,10,17-18H,9,11-13H2,1-2H3
InChIKeyUKMZWZICULQEBC-UHFFFAOYSA-N
XLogP2.92
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7-(2,4,5-trimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968171
benzyl 7-(4-methylnaphthalen-1-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967558
benzyl 7-(3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969071
benzyl 7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968991
benzyl 7-(2-propan-2-yloxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967995
benzyl 7-(2,3-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969037
benzyl 7-(4,5-difluoro-2-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967986
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-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973414
benzyl 7-pyridin-3-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971212
benzyl 7-(4-chloro-3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968998

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969506) is benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1nn(C)cc1C1=CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is UKMZWZICULQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-14-19(10-22(2)21-14)16-8-17-12-25-13-18(9-16)23(17)20(24)26-11-15-6-4-3-5-7-15/h3-8,10,17-18H,9,11-13H2,1-2H3.
What are the key properties of benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(1,3-dimethylpyrazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).