6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid

C12H17NO3 — CID 118264780

IUPAC6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid
SMILESCC(=O)NC1C=C2CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C12H17NO3/c1-7(14)13-10-4-8-3-9(10)6-12(2,5-8)11(15)16/h4,9-10H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRCKKPKGTIIEYJW-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.32
Rot. Bonds2

About 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid

6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid (PubChem CID 118264780) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid
PubChem CID118264780
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid
SMILESCC(=O)NC1C=C2CC1CC(C)(C(=O)O)C2
InChIInChI=1S/C12H17NO3/c1-7(14)13-10-4-8-3-9(10)6-12(2,5-8)11(15)16/h4,9-10H,3,5-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyRCKKPKGTIIEYJW-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid?
The IUPAC name of 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid (CID 118264780) is 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid.
What is the SMILES notation for 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid?
The canonical SMILES for 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid is CC(=O)NC1C=C2CC1CC(C)(C(=O)O)C2.
What is the InChIKey of 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid?
The InChIKey is RCKKPKGTIIEYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-7(14)13-10-4-8-3-9(10)6-12(2,5-8)11(15)16/h4,9-10H,3,5-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid?
6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid has a molecular weight of 223.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-3-methylbicyclo[3.2.1]oct-1(7)-ene-3-carboxylic acid is sourced from PubChem (CID 118264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).