sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate

C10H18NNaO4S — CID 155819765

IUPACsodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](S(=O)[O-])C1.[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-5-8(7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1/t8-;/m1./s1
InChIKeyUEBOYVLZCSVHQB-DDWIOCJRSA-M
MW271.31 g/mol
LogP-1.73
Rot. Bonds1

About sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate

sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate (PubChem CID 155819765) has the molecular formula C10H18NNaO4S and a molecular weight of 271.31 g/mol. Its IUPAC name is sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate.

Molecular Properties

Compound Namesodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate
PubChem CID155819765
Molecular FormulaC10H18NNaO4S
Molecular Weight271.31 g/mol
Exact Mass271.09
IUPAC Namesodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](S(=O)[O-])C1.[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-5-8(7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1/t8-;/m1./s1
InChIKeyUEBOYVLZCSVHQB-DDWIOCJRSA-M
XLogP-1.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 5-1.73
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 4-sulfamoylpiperidine-1-carboxylate
CID 66589106
Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate
CID 130141517
tert-Butyl 4-sulfanylpiperidine-1-carboxylate
CID 21906090
tert-Butyl 4-(chlorosulfonyl)piperidine-1-carboxylate
CID 45789737
Tert-butyl 4-[(chlorosulfonyl)methyl]piperidine-1-carboxylate
CID 72212376
1-Piperidinecarboxylic acid, 3-(chlorosulfonyl)-, 1,1-dimethylethyl ester
CID 72213028
tert-butyl (3S)-3-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 98461158
tert-butyl (3R)-3-((chlorosulfonyl)methyl)piperidine-1-carboxylate
CID 98461159
Tert-butyl 4-[(fluorosulfonyl)methyl]piperidine-1-carboxylate
CID 115051750
Tert-butyl 4-[(chlorosulfonyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 119031496
Tert-butyl 3-(fluorosulfonyl)piperidine-1-carboxylate
CID 131125296
Tert-butyl 4-(fluorosulfonyl)piperidine-1-carboxylate
CID 132342134

Frequently Asked Questions

What is the IUPAC name of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate?
The IUPAC name of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate (CID 155819765) is sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate.
What is the SMILES notation for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate?
The canonical SMILES for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate is CC(C)(C)OC(=O)N1CCC[C@@H](S(=O)[O-])C1.[Na+].
What is the InChIKey of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate?
The InChIKey is UEBOYVLZCSVHQB-DDWIOCJRSA-M. The full InChI is InChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-5-8(7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1/t8-;/m1./s1.
What are the key properties of sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate?
sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate has a molecular weight of 271.31 g/mol, XLogP of -1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-sulfinate is sourced from PubChem (CID 155819765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).