[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid

C12H23NO5S — CID 154944363

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(COCS(=O)O)CC1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-6-4-10(5-7-13)8-17-9-19(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyVSVXLOUEAXLPMX-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.83
Rot. Bonds4

About [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid

[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid (PubChem CID 154944363) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid
PubChem CID154944363
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(COCS(=O)O)CC1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-6-4-10(5-7-13)8-17-9-19(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKeyVSVXLOUEAXLPMX-UHFFFAOYSA-N
XLogP1.83
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[[(2R)-oxiran-2-yl]methoxymethyl]piperidine-1-carboxylate
CID 97179772
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(3,3,3-trifluoropropoxymethyl)piperidine-1-carboxylate
CID 118481409
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
tert-butyl 4-(1-fluoroethoxymethyl)piperidine-1-carboxylate
CID 134168095
tert-butyl 4-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[[1-(4-bromophenyl)piperidin-4-yl]methoxymethyl]piperidine-1-carboxylate
CID 162741845
tert-butyl 4-[(3-dimethylsilyloxy-4,4-dimethylpentoxy)methyl]piperidine-1-carboxylate
CID 173124951

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid (CID 154944363) is [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid is CC(C)(C)OC(=O)N1CCC(COCS(=O)O)CC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid?
The InChIKey is VSVXLOUEAXLPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)18-11(14)13-6-4-10(5-7-13)8-17-9-19(15)16/h10H,4-9H2,1-3H3,(H,15,16).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid?
[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid has a molecular weight of 293.38 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxymethanesulfinic acid is sourced from PubChem (CID 154944363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).