ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol

C35H86ClN3O12S2 — CID 158179169

IUPACethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol
SMILESC.C.C.C.C.C.C.CCO.CCOC(=O)N1CCCC(CO)C1.CCOC(=O)N1CCCC(COS(C)(=O)=O)C1.CS(=O)(=O)Cl.OCC1CCCNC1
InChIInChI=1S/C10H19NO5S.C9H17NO3.C6H13NO.C2H6O.CH3ClO2S.7CH4/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14;1-2-13-9(12)10-5-3-4-8(6-10)7-11;8-5-6-2-1-3-7-4-6;1-2-3;1-5(2,3)4;;;;;;;/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;6-8H,1-5H2;3H,2H2,1H3;1H3;7*1H4
InChIKeyFYJDHRRHCXEJLL-UHFFFAOYSA-N
MW840.67 g/mol
LogP6.29
Rot. Bonds7

About ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol

ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol (PubChem CID 158179169) has the molecular formula C35H86ClN3O12S2 and a molecular weight of 840.67 g/mol. Its IUPAC name is ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol.

Molecular Properties

Compound Nameethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol
PubChem CID158179169
Molecular FormulaC35H86ClN3O12S2
Molecular Weight840.67 g/mol
Exact Mass839.53
IUPAC Nameethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol
SMILESC.C.C.C.C.C.C.CCO.CCOC(=O)N1CCCC(CO)C1.CCOC(=O)N1CCCC(COS(C)(=O)=O)C1.CS(=O)(=O)Cl.OCC1CCCNC1
InChIInChI=1S/C10H19NO5S.C9H17NO3.C6H13NO.C2H6O.CH3ClO2S.7CH4/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14;1-2-13-9(12)10-5-3-4-8(6-10)7-11;8-5-6-2-1-3-7-4-6;1-2-3;1-5(2,3)4;;;;;;;/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;6-8H,1-5H2;3H,2H2,1H3;1H3;7*1H4
InChIKeyFYJDHRRHCXEJLL-UHFFFAOYSA-N
XLogP6.29
TPSA209.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.67
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Piperidin-4-ylmethanol;propan-2-yl 4-(hydroxymethyl)piperidine-1-carboxylate;propan-2-yl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 157795221
Ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methanesulfonyl chloride;piperidin-3-ylmethanol
CID 158005740
2-Piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 158849924
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-[3-(methylamino)propyl]piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;ethanol;methanamine
CID 161088221

Frequently Asked Questions

What is the IUPAC name of ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol?
The IUPAC name of ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol (CID 158179169) is ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol.
What is the SMILES notation for ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol?
The canonical SMILES for ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol is C.C.C.C.C.C.C.CCO.CCOC(=O)N1CCCC(CO)C1.CCOC(=O)N1CCCC(COS(C)(=O)=O)C1.CS(=O)(=O)Cl.OCC1CCCNC1.
What is the InChIKey of ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol?
The InChIKey is FYJDHRRHCXEJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S.C9H17NO3.C6H13NO.C2H6O.CH3ClO2S.7CH4/c1-3-15-10(12)11-6-4-5-9(7-11)8-16-17(2,13)14;1-2-13-9(12)10-5-3-4-8(6-10)7-11;8-5-6-2-1-3-7-4-6;1-2-3;1-5(2,3)4;;;;;;;/h9H,3-8H2,1-2H3;8,11H,2-7H2,1H3;6-8H,1-5H2;3H,2H2,1H3;1H3;7*1H4.
What are the key properties of ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol?
ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol has a molecular weight of 840.67 g/mol, XLogP of 6.29, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol is sourced from PubChem (CID 158179169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).