[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C21H29FN2O4 — CID 131968580

IUPAC[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)O[C@@H]1CC2CCCN(C2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4/c1-21(2,3)28-20(26)23-18(15-6-8-16(22)9-7-15)19(25)27-17-11-14-5-4-10-24(12-14)13-17/h6-9,14,17-18H,4-5,10-13H2,1-3H3,(H,23,26)/t14?,17-,18?/m1/s1
InChIKeyAAESNOXEWVOBEV-ZCDVPAHGSA-N
MW392.47 g/mol
LogP3.42
Rot. Bonds4

About [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 131968580) has the molecular formula C21H29FN2O4 and a molecular weight of 392.47 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID131968580
Molecular FormulaC21H29FN2O4
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC(C)(C)OC(=O)NC(C(=O)O[C@@H]1CC2CCCN(C2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O4/c1-21(2,3)28-20(26)23-18(15-6-8-16(22)9-7-15)19(25)27-17-11-14-5-4-10-24(12-14)13-17/h6-9,14,17-18H,4-5,10-13H2,1-3H3,(H,23,26)/t14?,17-,18?/m1/s1
InChIKeyAAESNOXEWVOBEV-ZCDVPAHGSA-N
XLogP3.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 131968580) is [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC(C)(C)OC(=O)NC(C(=O)O[C@@H]1CC2CCCN(C2)C1)c1ccc(F)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is AAESNOXEWVOBEV-ZCDVPAHGSA-N. The full InChI is InChI=1S/C21H29FN2O4/c1-21(2,3)28-20(26)23-18(15-6-8-16(22)9-7-15)19(25)27-17-11-14-5-4-10-24(12-14)13-17/h6-9,14,17-18H,4-5,10-13H2,1-3H3,(H,23,26)/t14?,17-,18?/m1/s1.
What are the key properties of [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 392.47 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[3.3.1]nonan-3-yl] 2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 131968580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).