4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid

C11H10FN7O3 — CID 139347610

IUPAC4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid
SMILES[N-]=[N+]=N[C@@H](COc1ccc(C(=O)O)c(F)c1)Cn1ncnn1
InChIInChI=1S/C11H10FN7O3/c12-10-3-8(1-2-9(10)11(20)21)22-5-7(16-17-13)4-19-15-6-14-18-19/h1-3,6-7H,4-5H2,(H,20,21)/t7-/m1/s1
InChIKeyPWDRYRDUXHBXFW-SSDOTTSWSA-N
MW307.25 g/mol
LogP1.27
Rot. Bonds7

About 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid

4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid (PubChem CID 139347610) has the molecular formula C11H10FN7O3 and a molecular weight of 307.25 g/mol. Its IUPAC name is 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid
PubChem CID139347610
Molecular FormulaC11H10FN7O3
Molecular Weight307.25 g/mol
Exact Mass307.08
IUPAC Name4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid
SMILES[N-]=[N+]=N[C@@H](COc1ccc(C(=O)O)c(F)c1)Cn1ncnn1
InChIInChI=1S/C11H10FN7O3/c12-10-3-8(1-2-9(10)11(20)21)22-5-7(16-17-13)4-19-15-6-14-18-19/h1-3,6-7H,4-5H2,(H,20,21)/t7-/m1/s1
InChIKeyPWDRYRDUXHBXFW-SSDOTTSWSA-N
XLogP1.27
TPSA138.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic 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 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid (CID 139347610) is 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid is [N-]=[N+]=N[C@@H](COc1ccc(C(=O)O)c(F)c1)Cn1ncnn1.
What is the InChIKey of 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid?
The InChIKey is PWDRYRDUXHBXFW-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H10FN7O3/c12-10-3-8(1-2-9(10)11(20)21)22-5-7(16-17-13)4-19-15-6-14-18-19/h1-3,6-7H,4-5H2,(H,20,21)/t7-/m1/s1.
What are the key properties of 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid?
4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid has a molecular weight of 307.25 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-azido-3-(tetrazol-2-yl)propoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 139347610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).