3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

C15H23NO4 — CID 67197400

IUPAC3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-10-6-5-7-11(10)15(9,8-16(19)20)12(13(17)18)14(2,3)4/h5,7,9-12H,6,8H2,1-4H3,(H,17,18)/t9?,10-,11-,12?,15?/m1/s1
InChIKeyRNGSNODEMKPNLC-XWFQHHMZSA-N
MW281.35 g/mol
LogP2.84
Rot. Bonds4

About 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid

3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 67197400) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID67197400
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1[C@H]2CC=C[C@H]2C1(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-10-6-5-7-11(10)15(9,8-16(19)20)12(13(17)18)14(2,3)4/h5,7,9-12H,6,8H2,1-4H3,(H,17,18)/t9?,10-,11-,12?,15?/m1/s1
InChIKeyRNGSNODEMKPNLC-XWFQHHMZSA-N
XLogP2.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic 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 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 67197400) is 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC1[C@H]2CC=C[C@H]2C1(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is RNGSNODEMKPNLC-XWFQHHMZSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-10-6-5-7-11(10)15(9,8-16(19)20)12(13(17)18)14(2,3)4/h5,7,9-12H,6,8H2,1-4H3,(H,17,18)/t9?,10-,11-,12?,15?/m1/s1.
What are the key properties of 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 67197400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).