benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H23F2NO4 — CID 171940450

IUPACbenzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C23H23F2NO4/c1-29-19-10-9-18(20(24)21(19)25)22(27)15-11-16-7-8-17(12-15)26(16)23(28)30-13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyPKLJJTXTLPGDOB-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.74
Rot. Bonds5

About benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171940450) has the molecular formula C23H23F2NO4 and a molecular weight of 415.44 g/mol. Its IUPAC name is benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171940450
Molecular FormulaC23H23F2NO4
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Namebenzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F
InChIInChI=1S/C23H23F2NO4/c1-29-19-10-9-18(20(24)21(19)25)22(27)15-11-16-7-8-17(12-15)26(16)23(28)30-13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3
InChIKeyPKLJJTXTLPGDOB-UHFFFAOYSA-N
XLogP4.74
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 ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,3-difluoro-4-methoxyphenyl)methanone
CID 171940451
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 7-(4,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940545
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 3-(2-methoxypyrimidine-5-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171943896
benzyl 3-(1,3-dimethylpyrazole-4-carbonyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171945240
benzyl 3-(2-methylpropanoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938863
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942349

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171940450) is benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is COc1ccc(C(=O)C2CC3CCC(C2)N3C(=O)OCc2ccccc2)c(F)c1F.
What is the InChIKey of benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PKLJJTXTLPGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO4/c1-29-19-10-9-18(20(24)21(19)25)22(27)15-11-16-7-8-17(12-15)26(16)23(28)30-13-14-5-3-2-4-6-14/h2-6,9-10,15-17H,7-8,11-13H2,1H3.
What are the key properties of benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 415.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,3-difluoro-4-methoxybenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171940450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).