3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

C12H19NO4 — CID 71264872

IUPAC3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C(=O)O)CC2C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(9(14)15)6-8(12)7-13/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyRMTDJEYZSNNPNM-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.72
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (PubChem CID 71264872) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
PubChem CID71264872
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2(C(=O)O)CC2C1
InChIInChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(9(14)15)6-8(12)7-13/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyRMTDJEYZSNNPNM-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid (CID 71264872) is 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is CC(C)(C)OC(=O)N1CCC2(C(=O)O)CC2C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
The InChIKey is RMTDJEYZSNNPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-5-4-12(9(14)15)6-8(12)7-13/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]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 3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[4.1.0]heptane-6-carboxylic acid is sourced from PubChem (CID 71264872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).