2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid

C12H19NO4 — CID 68529141

IUPAC2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid
SMILESCCC(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21
InChIInChI=1S/C12H19NO4/c1-2-9(11(14)15)12(7-13(16)17)6-8-4-3-5-10(8)12/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9?,10-,12-/m1/s1
InChIKeyKUDJJXNYYUMYGQ-FJJXIOPLSA-N
MW241.29 g/mol
LogP2.18
Rot. Bonds5

About 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid

2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid (PubChem CID 68529141) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid.

Molecular Properties

Compound Name2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid
PubChem CID68529141
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid
SMILESCCC(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21
InChIInChI=1S/C12H19NO4/c1-2-9(11(14)15)12(7-13(16)17)6-8-4-3-5-10(8)12/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9?,10-,12-/m1/s1
InChIKeyKUDJJXNYYUMYGQ-FJJXIOPLSA-N
XLogP2.18
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid?
The IUPAC name of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid (CID 68529141) is 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid.
What is the SMILES notation for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid?
The canonical SMILES for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid is CCC(C(=O)O)[C@]1(C[N+](=O)[O-])C[C@H]2CCC[C@H]21.
What is the InChIKey of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid?
The InChIKey is KUDJJXNYYUMYGQ-FJJXIOPLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-2-9(11(14)15)12(7-13(16)17)6-8-4-3-5-10(8)12/h8-10H,2-7H2,1H3,(H,14,15)/t8-,9?,10-,12-/m1/s1.
What are the key properties of 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid?
2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R,6S)-6-(nitromethyl)-6-bicyclo[3.2.0]heptanyl]butanoic acid is sourced from PubChem (CID 68529141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).