(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

C22H25FN2O2 — CID 155529196

IUPAC(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
InChIKeyUPDOKFNDDXFBCH-UHFFFAOYSA-N
MW368.45 g/mol
LogP4.37
Rot. Bonds4

About (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate

(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (PubChem CID 155529196) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
PubChem CID155529196
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
SMILESCc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F
InChIInChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3
InChIKeyUPDOKFNDDXFBCH-UHFFFAOYSA-N
XLogP4.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The IUPAC name of (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate (CID 155529196) is (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate.
What is the SMILES notation for (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The canonical SMILES for (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is Cc1ccc(COC(=O)N(c2ccccc2)C2CN3CCC2CC3)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
The InChIKey is UPDOKFNDDXFBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-16-7-8-17(13-20(16)23)15-27-22(26)25(19-5-3-2-4-6-19)21-14-24-11-9-18(21)10-12-24/h2-8,13,18,21H,9-12,14-15H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate?
(3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate has a molecular weight of 368.45 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate is sourced from PubChem (CID 155529196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).