[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate

C8H13N3O3 — CID 89412313

IUPAC[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](N=[N+]=[N-])[C@H](O)C1
InChIInChI=1S/C8H13N3O3/c1-5(12)14-6-2-3-7(10-11-9)8(13)4-6/h6-8,13H,2-4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZTHQCHQOXGVHEA-XLPZGREQSA-N
MW199.21 g/mol
LogP1.14
Rot. Bonds2

About [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate

[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate (PubChem CID 89412313) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
PubChem CID89412313
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](N=[N+]=[N-])[C@H](O)C1
InChIInChI=1S/C8H13N3O3/c1-5(12)14-6-2-3-7(10-11-9)8(13)4-6/h6-8,13H,2-4H2,1H3/t6-,7+,8+/m0/s1
InChIKeyZTHQCHQOXGVHEA-XLPZGREQSA-N
XLogP1.14
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R,4S,6R)-3-acetyloxy-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 101051062
[(1S,4S,6S)-2-azido-6-hydroxy-4-methylcyclohexyl] acetate
CID 167266541
[(1R,2R,3S,5R,6S)-3,5-diazido-2-hydroxy-6-methylcyclohexyl] acetate
CID 167589067
(1S,2S,4S,5S)-2,5-diazidocyclohexane-1,4-diol
CID 131137989
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(3R,4S,5S)-3-acetyloxy-5-azido-2-hydroxyoxan-4-yl] acetate
CID 132937524
(2-azido-4-phenylmethoxycyclopentyl) acetate
CID 126646228
[(1R,2S,3S,4R,6S)-2-acetyloxy-4,6-diazido-3-(chloromethoxy)cyclohexyl] acetate
CID 102462538
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(2R,3R,5S,6R)-2-acetyloxy-5-azido-6-methyloxan-3-yl] acetate
CID 101123035
cis-ethyl (1R,4S)-3-azido-4-hydroxycyclohexane-1-carboxylate
CID 129167727
[(2S,3S,4S,6R)-4-azido-6-chloro-2-methyloxan-3-yl] acetate
CID 177403737

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate?
The IUPAC name of [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate (CID 89412313) is [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate is CC(=O)O[C@H]1CC[C@@H](N=[N+]=[N-])[C@H](O)C1.
What is the InChIKey of [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate?
The InChIKey is ZTHQCHQOXGVHEA-XLPZGREQSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-5(12)14-6-2-3-7(10-11-9)8(13)4-6/h6-8,13H,2-4H2,1H3/t6-,7+,8+/m0/s1.
What are the key properties of [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate?
[(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate has a molecular weight of 199.21 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R)-4-azido-3-hydroxycyclohexyl] acetate is sourced from PubChem (CID 89412313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).