2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C24H34N2O8 — CID 160880607

IUPAC2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-].CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/2C12H17NO4/c2*1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h2*4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t2*9-,10-,12-/m11/s1
InChIKeySMZCQWAQYJIZPA-QWIAZOMXSA-N
MW478.54 g/mol
LogP4.20
Rot. Bonds10

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

2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 160880607) has the molecular formula C24H34N2O8 and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID160880607
Molecular FormulaC24H34N2O8
Molecular Weight478.54 g/mol
Exact Mass478.23
IUPAC Name2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-].CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-]
InChIInChI=1S/2C12H17NO4/c2*1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h2*4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t2*9-,10-,12-/m11/s1
InChIKeySMZCQWAQYJIZPA-QWIAZOMXSA-N
XLogP4.20
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.54
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197373
2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 67197377
2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616025
2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 68616026
2-[(1S,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]hept-2-enyl]acetic acid
CID 49781616
2-[3-Ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
CID 66696944
3,3-Dimethyl-2-[6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 66696958
3,3-Dimethyl-2-[3-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 66697000
3,3-dimethyl-2-[(1R,5R)-7-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67197400
3,3-dimethyl-2-[(1S,5R,6R)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67197938
3,3-dimethyl-2-[(1S,5R,6S)-2-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]butanoic acid
CID 67197941
3,3-dimethyl-2-[(1S,5R,6S)-6-(nitromethyl)spiro[bicyclo[3.2.0]hept-3-ene-2,1'-cyclobutane]-6-yl]butanoic acid
CID 67197966

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 160880607) is 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-].CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)C[N+](=O)[O-].
What is the InChIKey of 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is SMZCQWAQYJIZPA-QWIAZOMXSA-N. The full InChI is InChI=1S/2C12H17NO4/c2*1-2-8-3-9-5-12(6-11(14)15,7-13(16)17)10(9)4-8/h2*4,9-10H,2-3,5-7H2,1H3,(H,14,15)/t2*9-,10-,12-/m11/s1.
What are the key properties of 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 478.54 g/mol, XLogP of 4.20, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 160880607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).