3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid

C12H24N2O4S — CID 58575809

IUPAC3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCCS(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-8-6-13(7-9-14)5-4-10-19(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyJHYNERUXCKJLSP-UHFFFAOYSA-N
MW292.40 g/mol
LogP1.15
Rot. Bonds4

About 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid

3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid (PubChem CID 58575809) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid.

Molecular Properties

Compound Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
PubChem CID58575809
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCCS(=O)O)CC1
InChIInChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-8-6-13(7-9-14)5-4-10-19(16)17/h4-10H2,1-3H3,(H,16,17)
InChIKeyJHYNERUXCKJLSP-UHFFFAOYSA-N
XLogP1.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.15
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-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
CID 134129754
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid?
The IUPAC name of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid (CID 58575809) is 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid.
What is the SMILES notation for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid?
The canonical SMILES for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid is CC(C)(C)OC(=O)N1CCN(CCCS(=O)O)CC1.
What is the InChIKey of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid?
The InChIKey is JHYNERUXCKJLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-12(2,3)18-11(15)14-8-6-13(7-9-14)5-4-10-19(16)17/h4-10H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid?
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid has a molecular weight of 292.40 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid is sourced from PubChem (CID 58575809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).