4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde

C9H16N2O4S — CID 99976976

IUPAC4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1
InChIInChI=1S/C9H16N2O4S/c12-7-10-1-3-11(4-2-10)8-5-16(14,15)6-9(8)13/h7-9,13H,1-6H2/t8-,9-/m0/s1
InChIKeyOXDOBQYJSWKKRS-IUCAKERBSA-N
MW248.30 g/mol
LogP-2.08
Rot. Bonds2

About 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde

4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde (PubChem CID 99976976) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
PubChem CID99976976
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1
InChIInChI=1S/C9H16N2O4S/c12-7-10-1-3-11(4-2-10)8-5-16(14,15)6-9(8)13/h7-9,13H,1-6H2/t8-,9-/m0/s1
InChIKeyOXDOBQYJSWKKRS-IUCAKERBSA-N
XLogP-2.08
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-2.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[4-(2-fluoroethyl)piperazin-1-yl]-4-hydroxy-1lambda6-thiolane-1,1-dione
CID 126846803
3-[4-(3-Hydroxybutan-2-yl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]butan-2-ol
CID 53804020
1-[4-(2-Hydroxypropyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-2-ol
CID 53818650
1-[4-(2-Hydroxybutyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]butan-2-ol
CID 53916531
1-[4-(2-Hydroxypropyl)-3-methyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propan-2-ol
CID 53928896
4,4'-(Piperazine-1,4-diyl)bis(3-hydroxytetrahydrothiophene 1,1-dioxide)
CID 3750287
(3S,4S)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 7353686
(3R,4S)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 11899316
(3R,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 11899318
(3S,4R)-4-[4-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 11899320
Tert-butyl 4-(4-hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)piperazine-1-carboxylate
CID 17592257
4-[4-(2-Hydroxyethyl)piperazin-1-yl]tetrahydrothiophene-3-ol 1,1-dioxide
CID 17602091

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde (CID 99976976) is 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde is O=CN1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1.
What is the InChIKey of 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde?
The InChIKey is OXDOBQYJSWKKRS-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16N2O4S/c12-7-10-1-3-11(4-2-10)8-5-16(14,15)6-9(8)13/h7-9,13H,1-6H2/t8-,9-/m0/s1.
What are the key properties of 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde?
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde has a molecular weight of 248.30 g/mol, XLogP of -2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 99976976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).