4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one

C10H15N3O3S — CID 166804687

IUPAC4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one
SMILESO=C1N(O)C2CC3CN(C4CC4)S(=O)C3N1C2
InChIInChI=1S/C10H15N3O3S/c14-10-11-5-8(13(10)15)3-6-4-12(7-1-2-7)17(16)9(6)11/h6-9,15H,1-5H2
InChIKeyGDHKEVKJRMNFNR-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.03
Rot. Bonds1

About 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one

4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one (PubChem CID 166804687) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one.

Molecular Properties

Compound Name4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one
PubChem CID166804687
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one
SMILESO=C1N(O)C2CC3CN(C4CC4)S(=O)C3N1C2
InChIInChI=1S/C10H15N3O3S/c14-10-11-5-8(13(10)15)3-6-4-12(7-1-2-7)17(16)9(6)11/h6-9,15H,1-5H2
InChIKeyGDHKEVKJRMNFNR-UHFFFAOYSA-N
XLogP-0.03
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 155072759
(2S,6S,8R)-9-hydroxy-4-methyl-1,4,9-triazatricyclo[6.2.1.02,6]undecane-3,10-dione
CID 134363334
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
2-(6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl)acetaldehyde
CID 123677312
(2S,5R)-2-(5-cyclopentyl-1,3,4-oxadiazol-2-yl)-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 153017915
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
(2S,5R)-N'-[(1S)-2,2-dimethylcyclopropanecarbonyl]-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694070
CID 58530117
CID 58530117
(2S,5R)-6-hydroxy-7-oxo-N'-sulfamoyl-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432315
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
(2S,5R)-6-hydroxy-2-[5-(3-methylcyclobutyl)-1,3,4-thiadiazol-2-yl]-1,6-diazabicyclo[3.2.1]octan-7-one
CID 157086211
tert-butyl N-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]methyl]carbamate
CID 118016875

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one?
The IUPAC name of 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one (CID 166804687) is 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one.
What is the SMILES notation for 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one?
The canonical SMILES for 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one is O=C1N(O)C2CC3CN(C4CC4)S(=O)C3N1C2.
What is the InChIKey of 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one?
The InChIKey is GDHKEVKJRMNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c14-10-11-5-8(13(10)15)3-6-4-12(7-1-2-7)17(16)9(6)11/h6-9,15H,1-5H2.
What are the key properties of 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one?
4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one has a molecular weight of 257.31 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-hydroxy-3-oxo-3λ4-thia-1,4,9-triazatricyclo[6.2.1.02,6]undecan-10-one is sourced from PubChem (CID 166804687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).