3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C13H21NO4 — CID 71305897

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyYKUHLURNVRVYFU-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.96
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71305897) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71305897
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O
InChIInChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyYKUHLURNVRVYFU-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71305897) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is YKUHLURNVRVYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)18-12(17)14-6-8-4-5-9(7-14)10(8)11(15)16/h8-10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71305897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).