methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

C21H25N3O5 — CID 24936215

IUPACmethyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCOC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C21H25N3O5/c1-29-20(27)24-13-21(8-9-21)11-16(18(25)22-28)17(24)19(26)23-10-7-15(12-23)14-5-3-2-4-6-14/h2-7,16-17,28H,8-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyDAWQVDWNIUMYHC-IRXDYDNUSA-N
MW399.45 g/mol
LogP1.65
Rot. Bonds3

About methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate

methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (PubChem CID 24936215) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
PubChem CID24936215
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Namemethyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate
SMILESCOC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1
InChIInChI=1S/C21H25N3O5/c1-29-20(27)24-13-21(8-9-21)11-16(18(25)22-28)17(24)19(26)23-10-7-15(12-23)14-5-3-2-4-6-14/h2-7,16-17,28H,8-13H2,1H3,(H,22,25)/t16-,17-/m0/s1
InChIKeyDAWQVDWNIUMYHC-IRXDYDNUSA-N
XLogP1.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Incb-3619
CID 11625778
(2S,3S,5RS)-5-(2-(5-aminopentylamino)-2-oxoethyl)-N-hydroxy-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 11363138
(6S,7S)-N-hydroxy-6-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 16108939
(6S,7S)-N-hydroxy-6-[(4-phenylpiperidin-1-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 16108940
(6S,7S)-N-hydroxy-6-((R)-3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 16108943
(6S,7S)-N-hydroxy-6-[(5-methyl-4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 16108948
(6S,7S)-N-hydroxy-6-[(3-phenyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 16108951
(6S,7S)-N-hydroxy-5-methyl-6-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 16108952
(2R)-N-[(2S)-1-(4-benzylpiperidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2-[[formyl(hydroxy)amino]methyl]hexanamide
CID 44324836
(2S,3S)-N-hydroxy-2-((R)-3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 44418977
(6S,7S)-N-hydroxy-6-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 44446753
(6S,7S)-6-[4-(3-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 44446754

Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The IUPAC name of methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate (CID 24936215) is methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate.
What is the SMILES notation for methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The canonical SMILES for methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is COC(=O)N1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1.
What is the InChIKey of methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
The InChIKey is DAWQVDWNIUMYHC-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-29-20(27)24-13-21(8-9-21)11-16(18(25)22-28)17(24)19(26)23-10-7-15(12-23)14-5-3-2-4-6-14/h2-7,16-17,28H,8-13H2,1H3,(H,22,25)/t16-,17-/m0/s1.
What are the key properties of methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate?
methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S)-7-(hydroxycarbamoyl)-6-(3-phenyl-2,5-dihydropyrrole-1-carbonyl)-5-azaspiro[2.5]octane-5-carboxylate is sourced from PubChem (CID 24936215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).