[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate

C15H15N3O5 — CID 10448501

IUPAC[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate
SMILESCC(=O)O[C@H]1CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C15H15N3O5/c1-9(19)22-11-7-12(17-18-16)14(13(20)8-11)23-15(21)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyLFLXGHWVFJOKPD-BZPMIXESSA-N
MW317.30 g/mol
LogP2.19
Rot. Bonds4

About [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate

[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate (PubChem CID 10448501) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate
PubChem CID10448501
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate
SMILESCC(=O)O[C@H]1CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](N=[N+]=[N-])C1
InChIInChI=1S/C15H15N3O5/c1-9(19)22-11-7-12(17-18-16)14(13(20)8-11)23-15(21)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3/t11-,12-,14+/m1/s1
InChIKeyLFLXGHWVFJOKPD-BZPMIXESSA-N
XLogP2.19
TPSA118.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate?
The IUPAC name of [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate (CID 10448501) is [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate is CC(=O)O[C@H]1CC(=O)[C@@H](OC(=O)c2ccccc2)[C@H](N=[N+]=[N-])C1.
What is the InChIKey of [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate?
The InChIKey is LFLXGHWVFJOKPD-BZPMIXESSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-9(19)22-11-7-12(17-18-16)14(13(20)8-11)23-15(21)10-5-3-2-4-6-10/h2-6,11-12,14H,7-8H2,1H3/t11-,12-,14+/m1/s1.
What are the key properties of [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate?
[(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate has a molecular weight of 317.30 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-4-acetyloxy-2-azido-6-oxocyclohexyl] benzoate is sourced from PubChem (CID 10448501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).