6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid

C7H9F2NO4 — CID 156592385

IUPAC6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid
SMILESFC1(F)C2CNCC21.O=C(O)C(=O)O
InChIInChI=1S/C5H7F2N.C2H2O4/c6-5(7)3-1-8-2-4(3)5;3-1(4)2(5)6/h3-4,8H,1-2H2;(H,3,4)(H,5,6)
InChIKeyUPGXDNLSSJTSDE-UHFFFAOYSA-N
MW209.15 g/mol
LogP-0.37
Rot. Bonds

About 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid

6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid (PubChem CID 156592385) has the molecular formula C7H9F2NO4 and a molecular weight of 209.15 g/mol. Its IUPAC name is 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid.

Molecular Properties

Compound Name6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid
PubChem CID156592385
Molecular FormulaC7H9F2NO4
Molecular Weight209.15 g/mol
Exact Mass209.05
IUPAC Name6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid
SMILESFC1(F)C2CNCC21.O=C(O)C(=O)O
InChIInChI=1S/C5H7F2N.C2H2O4/c6-5(7)3-1-8-2-4(3)5;3-1(4)2(5)6/h3-4,8H,1-2H2;(H,3,4)(H,5,6)
InChIKeyUPGXDNLSSJTSDE-UHFFFAOYSA-N
XLogP-0.37
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.15
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-6,6-difluoro-3-azabicyclo[3.1.0]hexane
CID 51900833
6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 82400684
9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylic acid
CID 137480427
6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexane
CID 130919289
methyl 2-[(1S,5R)-6-fluoro-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175936340
oxalic acid;bis(3-(oxetan-3-yl)azetidine)
CID 84819356
(3aS)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrole;oxalic acid
CID 67720271
oxalic acid;(2R,6S)-1,2,6-trimethylpiperazine
CID 155903876
2-[(5R)-6,6-difluoro-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 157031019
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine;oxalic acid
CID 175775503
(6-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol
CID 84647976
2,6-ditert-butylmorpholine;oxalic acid
CID 121023541

Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid?
The IUPAC name of 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid (CID 156592385) is 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid.
What is the SMILES notation for 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid?
The canonical SMILES for 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid is FC1(F)C2CNCC21.O=C(O)C(=O)O.
What is the InChIKey of 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid?
The InChIKey is UPGXDNLSSJTSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F2N.C2H2O4/c6-5(7)3-1-8-2-4(3)5;3-1(4)2(5)6/h3-4,8H,1-2H2;(H,3,4)(H,5,6).
What are the key properties of 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid?
6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid has a molecular weight of 209.15 g/mol, XLogP of -0.37, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-3-azabicyclo[3.1.0]hexane;oxalic acid is sourced from PubChem (CID 156592385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).