ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate

C23H31N3O5 — CID 16748681

IUPACethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2noc(C(CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIInChI=1S/C23H31N3O5/c1-2-30-23(28)19-13-7-11-17(14-19)21-24-22(31-26-21)18(15-20(27)25-29)12-6-10-16-8-4-3-5-9-16/h7,11,13-14,16,18,29H,2-6,8-10,12,15H2,1H3,(H,25,27)
InChIKeyUIJRLXLOQCHECQ-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.64
Rot. Bonds10

About ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate

ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 16748681) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID16748681
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2noc(C(CCCC3CCCCC3)CC(=O)NO)n2)c1
InChIInChI=1S/C23H31N3O5/c1-2-30-23(28)19-13-7-11-17(14-19)21-24-22(31-26-21)18(15-20(27)25-29)12-6-10-16-8-4-3-5-9-16/h7,11,13-14,16,18,29H,2-6,8-10,12,15H2,1H3,(H,25,27)
InChIKeyUIJRLXLOQCHECQ-UHFFFAOYSA-N
XLogP4.64
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate (CID 16748681) is ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate is CCOC(=O)c1cccc(-c2noc(C(CCCC3CCCCC3)CC(=O)NO)n2)c1.
What is the InChIKey of ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is UIJRLXLOQCHECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-2-30-23(28)19-13-7-11-17(14-19)21-24-22(31-26-21)18(15-20(27)25-29)12-6-10-16-8-4-3-5-9-16/h7,11,13-14,16,18,29H,2-6,8-10,12,15H2,1H3,(H,25,27).
What are the key properties of ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate?
ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 429.52 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 16748681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).