1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate

C21H25FN2O3 — CID 131733408

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(F)c(-c2ccoc2)c1
InChIInChI=1S/C21H25FN2O3/c1-21(2,16-3-4-18(22)17(11-16)15-7-10-26-13-15)23-20(25)27-19-12-24-8-5-14(19)6-9-24/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H,23,25)
InChIKeyUPHWZWDYLUOZOY-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.14
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate (PubChem CID 131733408) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate
PubChem CID131733408
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(F)c(-c2ccoc2)c1
InChIInChI=1S/C21H25FN2O3/c1-21(2,16-3-4-18(22)17(11-16)15-7-10-26-13-15)23-20(25)27-19-12-24-8-5-14(19)6-9-24/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H,23,25)
InChIKeyUPHWZWDYLUOZOY-UHFFFAOYSA-N
XLogP4.14
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate (CID 131733408) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate is CC(C)(NC(=O)OC1CN2CCC1CC2)c1ccc(F)c(-c2ccoc2)c1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate?
The InChIKey is UPHWZWDYLUOZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-21(2,16-3-4-18(22)17(11-16)15-7-10-26-13-15)23-20(25)27-19-12-24-8-5-14(19)6-9-24/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H,23,25).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate has a molecular weight of 372.44 g/mol, XLogP of 4.14, 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-[4-fluoro-3-(furan-3-yl)phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 131733408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).