tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid

C11H23NO5S — CID 144599491

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CS(=O)O
InChIInChI=1S/C10H19NO3.CH4O2S/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3/h8,12H,4-7H2,1-3H3;1H3,(H,2,3)
InChIKeyNELMULUITLZSAK-UHFFFAOYSA-N
MW281.37 g/mol
LogP1.22
Rot. Bonds

About tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid

tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid (PubChem CID 144599491) has the molecular formula C11H23NO5S and a molecular weight of 281.37 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid
PubChem CID144599491
Molecular FormulaC11H23NO5S
Molecular Weight281.37 g/mol
Exact Mass281.13
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CS(=O)O
InChIInChI=1S/C10H19NO3.CH4O2S/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3/h8,12H,4-7H2,1-3H3;1H3,(H,2,3)
InChIKeyNELMULUITLZSAK-UHFFFAOYSA-N
XLogP1.22
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.37
LogP ≤ 51.22
H-Bond Donors ≤ 52
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-hydroxypiperidine-1-carboxylate
CID 643502
1-(tert-Butoxycarbonyl)-4-(methanesulfonyloxy)piperidine
CID 4184869
Tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 45489898
Tert-butyl cis-3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324470
tert-butyl (3R,4R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 52324471
(3S,4S)-tert-Butyl 3-fluoro-4-((methylsulfonyl)oxy)piperidine-1-carboxylate
CID 52324472
Cis-tert-butyl 3-fluoro-4-(methylsulfonyloxy)piperidine-1-carboxylate
CID 52324473
Tert-butyl 2-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 139448087
tert-butyl (3R)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 144867094
tert-butyl (3S)-3-fluoro-4-methylsulfonyloxypiperidine-1-carboxylate
CID 156208319
tert-butyl 4-methylsulfonyloxy(2,6-14C2)azinane-1-carboxylate
CID 11403338
1-Boc-4-PIPERIDINOL-2,2,6,6-D4
CID 16121753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid (CID 144599491) is tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid is CC(C)(C)OC(=O)N1CCC(O)CC1.CS(=O)O.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid?
The InChIKey is NELMULUITLZSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.CH4O2S/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-4(2)3/h8,12H,4-7H2,1-3H3;1H3,(H,2,3).
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid?
tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid has a molecular weight of 281.37 g/mol, XLogP of 1.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;methanesulfinic acid is sourced from PubChem (CID 144599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).