(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid

C12H19NO4 — CID 90413111

IUPAC(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H](C(=O)O)C2
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-7-4-8(10(14)15)9(13)5-7/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyWQJNGLXEWNXGLB-IWSPIJDZSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid

(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid (PubChem CID 90413111) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid.

Molecular Properties

Compound Name(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
PubChem CID90413111
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H](C(=O)O)C2
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-7-4-8(10(14)15)9(13)5-7/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1
InChIKeyWQJNGLXEWNXGLB-IWSPIJDZSA-N
XLogP1.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid 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 (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The IUPAC name of (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid (CID 90413111) is (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid.
What is the SMILES notation for (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The canonical SMILES for (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1[C@H](C(=O)O)C2.
What is the InChIKey of (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid?
The InChIKey is WQJNGLXEWNXGLB-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-6-7-4-8(10(14)15)9(13)5-7/h7-9H,4-6H2,1-3H3,(H,14,15)/t7-,8-,9-/m1/s1.
What are the key properties of (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid?
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid is sourced from PubChem (CID 90413111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).