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

C15H23NO4 — CID 67198097

IUPAC3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-5-10-7-15(8-16(19)20,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8H2,1-4H3,(H,17,18)/t10-,11+,12?,15+/m0/s1
InChIKeyBIADKLLTNOKXSR-CILLMYQWSA-N
MW281.35 g/mol
LogP2.98
Rot. Bonds4

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

3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 67198097) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID67198097
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1=C[C@@H]2[C@@H](C1)C[C@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-5-10-7-15(8-16(19)20,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8H2,1-4H3,(H,17,18)/t10-,11+,12?,15+/m0/s1
InChIKeyBIADKLLTNOKXSR-CILLMYQWSA-N
XLogP2.98
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 ≤ 52.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 67198097) is 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC1=C[C@@H]2[C@@H](C1)C[C@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is BIADKLLTNOKXSR-CILLMYQWSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-5-10-7-15(8-16(19)20,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8H2,1-4H3,(H,17,18)/t10-,11+,12?,15+/m0/s1.
What are the key properties of 3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.98, 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-[(1S,5S,6R)-3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 67198097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).