3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid

C21H27N3O5 — CID 87768101

IUPAC3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)NO)CC2)c1
InChIInChI=1S/C21H27N3O5/c25-18(23-29)16-11-21(6-7-21)12-22-17(16)19(26)24-8-4-13(5-9-24)14-2-1-3-15(10-14)20(27)28/h1-3,10,13,16-17,22,29H,4-9,11-12H2,(H,23,25)(H,27,28)
InChIKeyJYRMEOYRXGSXMF-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.35
Rot. Bonds4

About 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid

3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid (PubChem CID 87768101) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid
PubChem CID87768101
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)NO)CC2)c1
InChIInChI=1S/C21H27N3O5/c25-18(23-29)16-11-21(6-7-21)12-22-17(16)19(26)24-8-4-13(5-9-24)14-2-1-3-15(10-14)20(27)28/h1-3,10,13,16-17,22,29H,4-9,11-12H2,(H,23,25)(H,27,28)
InChIKeyJYRMEOYRXGSXMF-UHFFFAOYSA-N
XLogP1.35
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.35
H-Bond Donors ≤ 54
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

N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655
N-hydroxy-6-(3-phenylazetidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234646
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
(6S,7S)-6-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234462
N-hydroxy-6-(3-methyl-3-phenylpyrrolidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234398
(6S,7S)-6-(3-cyclohexylpyrrolidine-1-carbonyl)-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234804
(6S,7S)-6-(3,3-dimethyl-4-phenyl-2,6-dihydropyridine-1-carbonyl)-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234723
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
CID 87870438
6-[4-(4-cyano-2-methylphenyl)piperazine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234273
6-[3-(4-phenoxyphenyl)pyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxylic acid
CID 142757402
6-[4-(4-cyano-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]-N-hydroxy-5-azaspiro[2.5]octane-7-carboxamide
CID 87234341

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid (CID 87768101) is 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid is O=C(O)c1cccc(C2CCN(C(=O)C3NCC4(CC4)CC3C(=O)NO)CC2)c1.
What is the InChIKey of 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid?
The InChIKey is JYRMEOYRXGSXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c25-18(23-29)16-11-21(6-7-21)12-22-17(16)19(26)24-8-4-13(5-9-24)14-2-1-3-15(10-14)20(27)28/h1-3,10,13,16-17,22,29H,4-9,11-12H2,(H,23,25)(H,27,28).
What are the key properties of 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid?
3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid has a molecular weight of 401.46 g/mol, XLogP of 1.35, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[7-(hydroxycarbamoyl)-5-azaspiro[2.5]octane-6-carbonyl]piperidin-4-yl]benzoic acid is sourced from PubChem (CID 87768101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).