benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H27F2NO4 — CID 171949099

IUPACbenzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H27F2NO4/c26-24(27)32-22-11-4-8-18(12-22)13-23(29)19-14-20-9-5-10-21(15-19)28(20)25(30)31-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2
InChIKeyKCWZSQNBFULXHJ-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.37
Rot. Bonds7

About benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171949099) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171949099
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Namebenzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C25H27F2NO4/c26-24(27)32-22-11-4-8-18(12-22)13-23(29)19-14-20-9-5-10-21(15-19)28(20)25(30)31-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2
InChIKeyKCWZSQNBFULXHJ-UHFFFAOYSA-N
XLogP5.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 3-[[3-(difluoromethoxy)phenyl]methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963275
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945202
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-(difluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947733
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171949099) is benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is KCWZSQNBFULXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO4/c26-24(27)32-22-11-4-8-18(12-22)13-23(29)19-14-20-9-5-10-21(15-19)28(20)25(30)31-16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2.
What are the key properties of benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 443.49 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171949099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).