(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid

C14H17F2NO3 — CID 167785474

IUPAC(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CC[C@@H](C(=O)O)C1)C1[C@H]2CC(F)(F)C[C@@H]12
InChIInChI=1S/C14H17F2NO3/c15-14(16)5-9-10(6-14)11(9)12(18)17-8-3-1-2-7(4-8)13(19)20/h1,3,7-11H,2,4-6H2,(H,17,18)(H,19,20)/t7-,8-,9-,10+,11?/m1/s1
InChIKeyYEBPFPHZMSFDHQ-UZJMVKBUSA-N
MW285.29 g/mol
LogP1.81
Rot. Bonds3

About (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid

(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 167785474) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID167785474
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(N[C@@H]1C=CC[C@@H](C(=O)O)C1)C1[C@H]2CC(F)(F)C[C@@H]12
InChIInChI=1S/C14H17F2NO3/c15-14(16)5-9-10(6-14)11(9)12(18)17-8-3-1-2-7(4-8)13(19)20/h1,3,7-11H,2,4-6H2,(H,17,18)(H,19,20)/t7-,8-,9-,10+,11?/m1/s1
InChIKeyYEBPFPHZMSFDHQ-UZJMVKBUSA-N
XLogP1.81
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic 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 (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid (CID 167785474) is (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid is O=C(N[C@@H]1C=CC[C@@H](C(=O)O)C1)C1[C@H]2CC(F)(F)C[C@@H]12.
What is the InChIKey of (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is YEBPFPHZMSFDHQ-UZJMVKBUSA-N. The full InChI is InChI=1S/C14H17F2NO3/c15-14(16)5-9-10(6-14)11(9)12(18)17-8-3-1-2-7(4-8)13(19)20/h1,3,7-11H,2,4-6H2,(H,17,18)(H,19,20)/t7-,8-,9-,10+,11?/m1/s1.
What are the key properties of (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid?
(1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 285.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-5-[[(1R,5S)-3,3-difluorobicyclo[3.1.0]hexane-6-carbonyl]amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).