2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid

C11H13F2NO4 — CID 155682555

IUPAC2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2C3C(C[C@H]21)C3(F)F
InChIInChI=1S/C11H13F2NO4/c12-11(13)7-1-6-5(9(7)11)2-10(6,3-8(15)16)4-14(17)18/h5-7,9H,1-4H2,(H,15,16)/t5-,6-,7?,9?,10-/m1/s1
InChIKeyGWGXHVVMFXGMIU-VEOVYFJESA-N
MW261.22 g/mol
LogP1.65
Rot. Bonds4

About 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid

2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid (PubChem CID 155682555) has the molecular formula C11H13F2NO4 and a molecular weight of 261.22 g/mol. Its IUPAC name is 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid
PubChem CID155682555
Molecular FormulaC11H13F2NO4
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid
SMILESO=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2C3C(C[C@H]21)C3(F)F
InChIInChI=1S/C11H13F2NO4/c12-11(13)7-1-6-5(9(7)11)2-10(6,3-8(15)16)4-14(17)18/h5-7,9H,1-4H2,(H,15,16)/t5-,6-,7?,9?,10-/m1/s1
InChIKeyGWGXHVVMFXGMIU-VEOVYFJESA-N
XLogP1.65
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 51.65
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'}

Analyze 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid?
The IUPAC name of 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid (CID 155682555) is 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid.
What is the SMILES notation for 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid?
The canonical SMILES for 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid is O=C(O)C[C@@]1(C[N+](=O)[O-])C[C@H]2C3C(C[C@H]21)C3(F)F.
What is the InChIKey of 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid?
The InChIKey is GWGXHVVMFXGMIU-VEOVYFJESA-N. The full InChI is InChI=1S/C11H13F2NO4/c12-11(13)7-1-6-5(9(7)11)2-10(6,3-8(15)16)4-14(17)18/h5-7,9H,1-4H2,(H,15,16)/t5-,6-,7?,9?,10-/m1/s1.
What are the key properties of 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid?
2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid has a molecular weight of 261.22 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6R,7S)-3,3-difluoro-7-(nitromethyl)-7-tricyclo[4.2.0.02,4]octanyl]acetic acid is sourced from PubChem (CID 155682555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).