Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate

C10H18NNaO4S — CID 130141517

IUPACsodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-sulfinate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)S(=O)[O-].[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyBZAULURLYWKDTG-UHFFFAOYSA-M
MW271.31 g/mol
LogP—
Rot. Bonds3

About Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate

Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate (PubChem CID 130141517) has the molecular formula C10H18NNaO4S and a molecular weight of 271.31 g/mol. Its IUPAC name is sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-sulfinate.

Molecular Properties

Compound NameSodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate
PubChem CID130141517
Molecular FormulaC10H18NNaO4S
Molecular Weight271.31 g/mol
Exact Mass271.09
IUPAC Namesodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-sulfinate
SMILESCC(C)(C)OC(=O)N1CCC(CC1)S(=O)[O-].[Na+]
InChIInChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1
InChIKeyBZAULURLYWKDTG-UHFFFAOYSA-M
XLogP—
TPSA88.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity285

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3R)-1-((tert-butoxy)carbonyl)piperidine-3-sulfinate
CID 155819765
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 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate?
The IUPAC name of Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate (CID 130141517) is sodium 1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-sulfinate.
What is the SMILES notation for Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate?
The canonical SMILES for Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate is CC(C)(C)OC(=O)N1CCC(CC1)S(=O)[O-].[Na+].
What is the InChIKey of Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate?
The InChIKey is BZAULURLYWKDTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H19NO4S.Na/c1-10(2,3)15-9(12)11-6-4-8(5-7-11)16(13)14;/h8H,4-7H2,1-3H3,(H,13,14);/q;+1/p-1.
What are the key properties of Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate?
Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate has a molecular weight of 271.31 g/mol, XLogP of not available, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Sodium 1-[(tert-butoxy)carbonyl]piperidine-4-sulfinate is sourced from PubChem (CID 130141517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).