1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid

C20H27FN2O2 — CID 90386049

IUPAC1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid
SMILESCC(C)(c1cc(C2CC2)ccc1F)N(C(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C20H27FN2O2/c1-20(2,16-11-15(13-3-4-13)5-6-17(16)21)23(19(24)25)18-12-22-9-7-14(18)8-10-22/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,24,25)
InChIKeyPHDBMXNKJUQNBE-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.01
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid

1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid (PubChem CID 90386049) has the molecular formula C20H27FN2O2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid
PubChem CID90386049
Molecular FormulaC20H27FN2O2
Molecular Weight346.45 g/mol
Exact Mass346.21
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid
SMILESCC(C)(c1cc(C2CC2)ccc1F)N(C(=O)O)C1CN2CCC1CC2
InChIInChI=1S/C20H27FN2O2/c1-20(2,16-11-15(13-3-4-13)5-6-17(16)21)23(19(24)25)18-12-22-9-7-14(18)8-10-22/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,24,25)
InChIKeyPHDBMXNKJUQNBE-UHFFFAOYSA-N
XLogP4.01
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid (CID 90386049) is 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid is CC(C)(c1cc(C2CC2)ccc1F)N(C(=O)O)C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid?
The InChIKey is PHDBMXNKJUQNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O2/c1-20(2,16-11-15(13-3-4-13)5-6-17(16)21)23(19(24)25)18-12-22-9-7-14(18)8-10-22/h5-6,11,13-14,18H,3-4,7-10,12H2,1-2H3,(H,24,25).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid?
1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid has a molecular weight of 346.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-[2-(5-cyclopropyl-2-fluorophenyl)propan-2-yl]carbamic acid is sourced from PubChem (CID 90386049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).