2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

C30H59N3O9S — CID 158849924

IUPAC2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCO)CC1.CC(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.OCCC1CCNCC1
InChIInChI=1S/C12H23NO5S.C11H21NO3.C7H15NO/c1-10(2)18-12(14)13-7-4-11(5-8-13)6-9-17-19(3,15)16;1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;9-6-3-7-1-4-8-5-2-7/h10-11H,4-9H2,1-3H3;9-10,13H,3-8H2,1-2H3;7-9H,1-6H2
InChIKeyIZHWYGUEXUHEMB-UHFFFAOYSA-N
MW637.88 g/mol
LogP3.60
Rot. Bonds10

About 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate

2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (PubChem CID 158849924) has the molecular formula C30H59N3O9S and a molecular weight of 637.88 g/mol. Its IUPAC name is 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
PubChem CID158849924
Molecular FormulaC30H59N3O9S
Molecular Weight637.88 g/mol
Exact Mass637.40
IUPAC Name2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(CCO)CC1.CC(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.OCCC1CCNCC1
InChIInChI=1S/C12H23NO5S.C11H21NO3.C7H15NO/c1-10(2)18-12(14)13-7-4-11(5-8-13)6-9-17-19(3,15)16;1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;9-6-3-7-1-4-8-5-2-7/h10-11H,4-9H2,1-3H3;9-10,13H,3-8H2,1-2H3;7-9H,1-6H2
InChIKeyIZHWYGUEXUHEMB-UHFFFAOYSA-N
XLogP3.60
TPSA154.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.88
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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
Piperidin-4-ol;propan-2-yl 4-hydroxypiperidine-1-carboxylate;propan-2-yl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 157918397
Ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methanesulfonyl chloride;piperidin-3-ylmethanol
CID 158005740
Ethanol;ethyl 3-(hydroxymethyl)piperidine-1-carboxylate;ethyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane;methanesulfonyl chloride;piperidin-3-ylmethanol
CID 158179169
Tert-butyl 4-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 158569533
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 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The IUPAC name of 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate (CID 158849924) is 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The canonical SMILES for 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(CCO)CC1.CC(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.OCCC1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
The InChIKey is IZHWYGUEXUHEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S.C11H21NO3.C7H15NO/c1-10(2)18-12(14)13-7-4-11(5-8-13)6-9-17-19(3,15)16;1-9(2)15-11(14)12-6-3-10(4-7-12)5-8-13;9-6-3-7-1-4-8-5-2-7/h10-11H,4-9H2,1-3H3;9-10,13H,3-8H2,1-2H3;7-9H,1-6H2.
What are the key properties of 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate?
2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate has a molecular weight of 637.88 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylethanol;propan-2-yl 4-(2-hydroxyethyl)piperidine-1-carboxylate;propan-2-yl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate is sourced from PubChem (CID 158849924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).