ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

C23H29N3O5 — CID 87768169

IUPACethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCCOC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)C1CC(c2ccccc2)=CCN1
InChIInChI=1S/C23H29N3O5/c1-2-31-22(29)26-14-23(9-10-23)13-17(21(28)25-30)19(26)20(27)18-12-16(8-11-24-18)15-6-4-3-5-7-15/h3-8,17-19,24,30H,2,9-14H2,1H3,(H,25,28)
InChIKeyOOIDFKWLPPNZDE-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.13
Rot. Bonds5

About ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 87768169) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
PubChem CID87768169
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCCOC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)C1CC(c2ccccc2)=CCN1
InChIInChI=1S/C23H29N3O5/c1-2-31-22(29)26-14-23(9-10-23)13-17(21(28)25-30)19(26)20(27)18-12-16(8-11-24-18)15-6-4-3-5-7-15/h3-8,17-19,24,30H,2,9-14H2,1H3,(H,25,28)
InChIKeyOOIDFKWLPPNZDE-UHFFFAOYSA-N
XLogP2.13
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.13
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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Related Compounds

ethyl [7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-5-azaspiro[2.5]octan-5-yl] carbonate
CID 118536391
cyclohexyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234517
(6S,7S)-6-(3,3-dimethyl-4-phenyl-2,6-dihydropyridine-1-carbonyl)-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234723
N-hydroxy-5-methylsulfonyl-6-(4-phenylpiperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234267
(6S,7S)-N-hydroxy-6-[5-(methoxymethyl)-4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234692
(2S,3S,5S)-5-(3,5-difluorophenoxy)-N-hydroxy-N-methyl-2-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)piperidine-3-carboxamide
CID 87928577
ethyl 5,5-dimethyl-2-phenylpiperazine-1-carboxylate
CID 82246388
methyl 4-[(4-phenyl-1,2,3,6-tetrahydropyridin-2-yl)sulfonylmethyl]piperidine-4-carboxylate
CID 69380586
N-hydroxy-6-[4-(4-propylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 11258012
(6S,7S)-7-(hydroxycarbamoyl)-6-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-propan-2-yl-5-azaspiro[2.5]octane-5-carboxylic acid
CID 87234755
oxan-4-yl (6S,7S)-6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-5-carboxylate
CID 87234667
benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (CID 87768169) is ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is CCOC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)C1CC(c2ccccc2)=CCN1.
What is the InChIKey of ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is OOIDFKWLPPNZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-2-31-22(29)26-14-23(9-10-23)13-17(21(28)25-30)19(26)20(27)18-12-16(8-11-24-18)15-6-4-3-5-7-15/h3-8,17-19,24,30H,2,9-14H2,1H3,(H,25,28).
What are the key properties of ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(hydroxycarbamoyl)-6-(4-phenyl-1,2,3,6-tetrahydropyridine-2-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 87768169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).