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

C23H22F3NO4 — CID 171941484

IUPACbenzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(F)c(F)c1F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-19-7-6-15(21(25)22(19)26)10-20(28)16-8-17-12-30-13-18(9-16)27(17)23(29)31-11-14-4-2-1-3-5-14/h1-7,16-18H,8-13H2
InChIKeyIMHGPQLWFBREHI-UHFFFAOYSA-N
MW433.43 g/mol
LogP4.03
Rot. Bonds5

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

benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171941484) has the molecular formula C23H22F3NO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171941484
Molecular FormulaC23H22F3NO4
Molecular Weight433.43 g/mol
Exact Mass433.15
IUPAC Namebenzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccc(F)c(F)c1F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO4/c24-19-7-6-15(21(25)22(19)26)10-20(28)16-8-17-12-30-13-18(9-16)27(17)23(29)31-11-14-4-2-1-3-5-14/h1-7,16-18H,8-13H2
InChIKeyIMHGPQLWFBREHI-UHFFFAOYSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947594
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl 7-[2-[2-(trifluoromethyl)phenyl]acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949933
benzyl 3-[2-(2,3-difluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941116
benzyl 7-(2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950958
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
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
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(4-phenylmethoxybutanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949183

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171941484) is benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1ccc(F)c(F)c1F)C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IMHGPQLWFBREHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO4/c24-19-7-6-15(21(25)22(19)26)10-20(28)16-8-17-12-30-13-18(9-16)27(17)23(29)31-11-14-4-2-1-3-5-14/h1-7,16-18H,8-13H2.
What are the key properties of benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 433.43 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[2-(2,3,4-trifluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171941484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).