1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate

C21H23FN2O3 — CID 10133740

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccccc1O)c1ccccc1F
InChIInChI=1S/C21H23FN2O3/c22-17-6-2-3-7-18(17)24(13-16-5-1-4-8-19(16)25)21(26)27-20-14-23-11-9-15(20)10-12-23/h1-8,15,20,25H,9-14H2
InChIKeyOVYZVIXPRRPBSA-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.77
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate (PubChem CID 10133740) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate
PubChem CID10133740
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate
SMILESO=C(OC1CN2CCC1CC2)N(Cc1ccccc1O)c1ccccc1F
InChIInChI=1S/C21H23FN2O3/c22-17-6-2-3-7-18(17)24(13-16-5-1-4-8-19(16)25)21(26)27-20-14-23-11-9-15(20)10-12-23/h1-8,15,20,25H,9-14H2
InChIKeyOVYZVIXPRRPBSA-UHFFFAOYSA-N
XLogP3.77
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate (CID 10133740) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate is O=C(OC1CN2CCC1CC2)N(Cc1ccccc1O)c1ccccc1F.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate?
The InChIKey is OVYZVIXPRRPBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-17-6-2-3-7-18(17)24(13-16-5-1-4-8-19(16)25)21(26)27-20-14-23-11-9-15(20)10-12-23/h1-8,15,20,25H,9-14H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate has a molecular weight of 370.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(2-fluorophenyl)-N-[(2-hydroxyphenyl)methyl]carbamate is sourced from PubChem (CID 10133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).