7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

C12H19NO4 — CID 39871598

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)O)CC2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-6-12(13,7-5-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyBJFKJHVXBIQTLW-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.00
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 39871598) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID39871598
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C2CCC1(C(=O)O)CC2
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-6-12(13,7-5-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyBJFKJHVXBIQTLW-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-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 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid (CID 39871598) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC1(C(=O)O)CC2.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is BJFKJHVXBIQTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-8-4-6-12(13,7-5-8)9(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 39871598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).