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

C15H23NO4 — CID 67197941

IUPAC3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1C=C[C@@H]2[C@H]1C[C@@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-5-6-11-10(9)7-15(11,8-16(19)20)12(13(17)18)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)/t9?,10-,11+,12?,15-/m0/s1
InChIKeyBWJJCYVEBOMGIT-CBXFRONLSA-N
MW281.35 g/mol
LogP2.84
Rot. Bonds4

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

3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (PubChem CID 67197941) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
PubChem CID67197941
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
SMILESCC1C=C[C@@H]2[C@H]1C[C@@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23NO4/c1-9-5-6-11-10(9)7-15(11,8-16(19)20)12(13(17)18)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)/t9?,10-,11+,12?,15-/m0/s1
InChIKeyBWJJCYVEBOMGIT-CBXFRONLSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid (CID 67197941) is 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is CC1C=C[C@@H]2[C@H]1C[C@@]2(C[N+](=O)[O-])C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
The InChIKey is BWJJCYVEBOMGIT-CBXFRONLSA-N. The full InChI is InChI=1S/C15H23NO4/c1-9-5-6-11-10(9)7-15(11,8-16(19)20)12(13(17)18)14(2,3)4/h5-6,9-12H,7-8H2,1-4H3,(H,17,18)/t9?,10-,11+,12?,15-/m0/s1.
What are the key properties of 3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid?
3,3-dimethyl-2-[(1S,5R,6S)-2-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-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid is sourced from PubChem (CID 67197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).