benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H23F2NO5 — CID 171940545

IUPACbenzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(F)c(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO5/c1-29-21-10-20(25)19(24)9-18(21)22(27)15-7-16-12-30-13-17(8-15)26(16)23(28)31-11-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyNAAUDGAFRBRRDQ-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.97
Rot. Bonds5

About benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940545) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940545
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Namebenzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1cc(F)c(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H23F2NO5/c1-29-21-10-20(25)19(24)9-18(21)22(27)15-7-16-12-30-13-17(8-15)26(16)23(28)31-11-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyNAAUDGAFRBRRDQ-UHFFFAOYSA-N
XLogP3.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-(3-fluoro-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944847
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947594
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171940450
benzyl 7-[4-(difluoromethyl)-3-fluorobenzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941434
benzyl 7-(4,5-difluoro-2-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967986
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941484
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940545) is benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1cc(F)c(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is NAAUDGAFRBRRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO5/c1-29-21-10-20(25)19(24)9-18(21)22(27)15-7-16-12-30-13-17(8-15)26(16)23(28)31-11-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3.
What are the key properties of benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).