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

C21H27N3O5 — CID 16748784

IUPAC3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO
InChIInChI=1S/C21H27N3O5/c25-18(23-28)13-16(10-4-8-14-6-2-1-3-7-14)20-22-19(24-29-20)15-9-5-11-17(12-15)21(26)27/h5,9,11-12,14,16,28H,1-4,6-8,10,13H2,(H,23,25)(H,26,27)/t16-/m1/s1
InChIKeyAEDMRAUQWDOOAX-MRXNPFEDSA-N
MW401.46 g/mol
LogP4.16
Rot. Bonds9

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

3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 16748784) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID16748784
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESO=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO
InChIInChI=1S/C21H27N3O5/c25-18(23-28)13-16(10-4-8-14-6-2-1-3-7-14)20-22-19(24-29-20)15-9-5-11-17(12-15)21(26)27/h5,9,11-12,14,16,28H,1-4,6-8,10,13H2,(H,23,25)(H,26,27)/t16-/m1/s1
InChIKeyAEDMRAUQWDOOAX-MRXNPFEDSA-N
XLogP4.16
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 16748784) is 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cccc(C(=O)O)c2)no1)NO.
What is the InChIKey of 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is AEDMRAUQWDOOAX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O5/c25-18(23-28)13-16(10-4-8-14-6-2-1-3-7-14)20-22-19(24-29-20)15-9-5-11-17(12-15)21(26)27/h5,9,11-12,14,16,28H,1-4,6-8,10,13H2,(H,23,25)(H,26,27)/t16-/m1/s1.
What are the key properties of 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid?
3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 401.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3R)-6-cyclohexyl-1-(hydroxyamino)-1-oxohexan-3-yl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 16748784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).