1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate

C21H31FN2O2 — CID 131733403

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)Cc1ccc(F)c(C(C)(C)NC(=O)OC2CN3CCC2CC3)c1
InChIInChI=1S/C21H31FN2O2/c1-14(2)11-15-5-6-18(22)17(12-15)21(3,4)23-20(25)26-19-13-24-9-7-16(19)8-10-24/h5-6,12,14,16,19H,7-11,13H2,1-4H3,(H,23,25)
InChIKeyYQNHCCILOTXJJJ-UHFFFAOYSA-N
MW362.49 g/mol
LogP4.08
Rot. Bonds5

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate (PubChem CID 131733403) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate
PubChem CID131733403
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate
SMILESCC(C)Cc1ccc(F)c(C(C)(C)NC(=O)OC2CN3CCC2CC3)c1
InChIInChI=1S/C21H31FN2O2/c1-14(2)11-15-5-6-18(22)17(12-15)21(3,4)23-20(25)26-19-13-24-9-7-16(19)8-10-24/h5-6,12,14,16,19H,7-11,13H2,1-4H3,(H,23,25)
InChIKeyYQNHCCILOTXJJJ-UHFFFAOYSA-N
XLogP4.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate (CID 131733403) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate is CC(C)Cc1ccc(F)c(C(C)(C)NC(=O)OC2CN3CCC2CC3)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate?
The InChIKey is YQNHCCILOTXJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-14(2)11-15-5-6-18(22)17(12-15)21(3,4)23-20(25)26-19-13-24-9-7-16(19)8-10-24/h5-6,12,14,16,19H,7-11,13H2,1-4H3,(H,23,25).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate has a molecular weight of 362.49 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 131733403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).