benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H23F2NO4 — CID 171947594

IUPACbenzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(F)c(F)c1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO4/c24-20-7-6-16(8-21(20)25)9-22(27)17-10-18-13-29-14-19(11-17)26(18)23(28)30-12-15-4-2-1-3-5-15/h1-8,17-19H,9-14H2
InChIKeyBVCUDVQVVDSDDF-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.89
Rot. Bonds5

About benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171947594) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171947594
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namebenzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(F)c(F)c1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO4/c24-20-7-6-16(8-21(20)25)9-22(27)17-10-18-13-29-14-19(11-17)26(18)23(28)30-12-15-4-2-1-3-5-15/h1-8,17-19H,9-14H2
InChIKeyBVCUDVQVVDSDDF-UHFFFAOYSA-N
XLogP3.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949933
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940545
benzyl 7-(2-pyridin-2-ylacetyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945187
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171947590
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171947594) is benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1ccc(F)c(F)c1)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is BVCUDVQVVDSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO4/c24-20-7-6-16(8-21(20)25)9-22(27)17-10-18-13-29-14-19(11-17)26(18)23(28)30-12-15-4-2-1-3-5-15/h1-8,17-19H,9-14H2.
What are the key properties of benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171947594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).