tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate

C13H24N2O5S — CID 29105261

IUPACtert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(17)15-6-4-14(5-7-15)10-8-21(18,19)9-11(10)16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyAQKBPPBFMCXPDR-GHMZBOCLSA-N
MW320.41 g/mol
LogP-0.30
Rot. Bonds1

About tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate

tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate (PubChem CID 29105261) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
PubChem CID29105261
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Nametert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1
InChIInChI=1S/C13H24N2O5S/c1-13(2,3)20-12(17)15-6-4-14(5-7-15)10-8-21(18,19)9-11(10)16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m1/s1
InChIKeyAQKBPPBFMCXPDR-GHMZBOCLSA-N
XLogP-0.30
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

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CID 82123805
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CID 166011978
tert-butyl 4-(2-hydroxycyclohexyl)-1,4-diazepane-1-carboxylate
CID 115772291
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CID 66592416
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl (4aS,7aR)-1-(3-methylbutanoyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxylate
CID 124896372
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
4-(4-cyclopentylpiperazin-1-yl)-1,1-dioxothiolan-3-ol
CID 60968587
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate (CID 29105261) is tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1.
What is the InChIKey of tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
The InChIKey is AQKBPPBFMCXPDR-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-13(2,3)20-12(17)15-6-4-14(5-7-15)10-8-21(18,19)9-11(10)16/h10-11,16H,4-9H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate has a molecular weight of 320.41 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 29105261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).