2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate

C10H19N2O4S- — CID 143536848

IUPAC2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-8-7-11(5-6-12(8)17(14)15)9(13)16-10(2,3)4/h8H,5-7H2,1-4H3,(H,14,15)/p-1
InChIKeyRDFPRFZGBRGWTK-UHFFFAOYSA-M
MW263.34 g/mol
LogP0.72
Rot. Bonds1

About 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate

2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate (PubChem CID 143536848) has the molecular formula C10H19N2O4S- and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate.

Molecular Properties

Compound Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
PubChem CID143536848
Molecular FormulaC10H19N2O4S-
Molecular Weight263.34 g/mol
Exact Mass263.11
IUPAC Name2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1S(=O)[O-]
InChIInChI=1S/C10H20N2O4S/c1-8-7-11(5-6-12(8)17(14)15)9(13)16-10(2,3)4/h8H,5-7H2,1-4H3,(H,14,15)/p-1
InChIKeyRDFPRFZGBRGWTK-UHFFFAOYSA-M
XLogP0.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-methyl-4-methylsulfanylpiperazine-1-carboxylate
CID 170266656
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethanesulfinate
CID 58348292
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl (3R)-4-(dimethylcarbamoyl)-3-methylpiperazine-1-carboxylate
CID 141428340
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531
tert-butyl (3S)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138543980
tert-butyl (3R)-3-methyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 138550018
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl (3S)-3-methyl-4-piperidin-4-ylpiperazine-1-carboxylate
CID 86700515
tert-butyl 4-(N'-hydroxycarbamimidoyl)-3-methylpiperazine-1-carboxylate
CID 174991389
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate?
The IUPAC name of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate (CID 143536848) is 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate.
What is the SMILES notation for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate?
The canonical SMILES for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate is CC1CN(C(=O)OC(C)(C)C)CCN1S(=O)[O-].
What is the InChIKey of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate?
The InChIKey is RDFPRFZGBRGWTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N2O4S/c1-8-7-11(5-6-12(8)17(14)15)9(13)16-10(2,3)4/h8H,5-7H2,1-4H3,(H,14,15)/p-1.
What are the key properties of 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate?
2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate has a molecular weight of 263.34 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-sulfinate is sourced from PubChem (CID 143536848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).