tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride

C34H70ClN3O12S2 — CID 159912717

IUPACtert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC([C@](C)(O)CO)CC1.CC(C)(C)OC(=O)N1CCC([C@](C)(O)COS(C)(=O)=O)CC1.CCN(CC)CC.CS(=O)(=O)Cl
InChIInChI=1S/C14H27NO6S.C13H25NO4.C6H15N.CH3ClO2S/c1-13(2,3)21-12(16)15-8-6-11(7-9-15)14(4,17)10-20-22(5,18)19;1-12(2,3)18-11(16)14-7-5-10(6-8-14)13(4,17)9-15;1-4-7(5-2)6-3;1-5(2,3)4/h11,17H,6-10H2,1-5H3;10,15,17H,5-9H2,1-4H3;4-6H2,1-3H3;1H3/t14-;13-;;/m11../s1
InChIKeyNXJOWEYJBCZESQ-KNYWVBOUSA-N
MW812.53 g/mol
LogP4.27
Rot. Bonds9

About tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride

tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride (PubChem CID 159912717) has the molecular formula C34H70ClN3O12S2 and a molecular weight of 812.53 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride
PubChem CID159912717
Molecular FormulaC34H70ClN3O12S2
Molecular Weight812.53 g/mol
Exact Mass811.41
IUPAC Nametert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC([C@](C)(O)CO)CC1.CC(C)(C)OC(=O)N1CCC([C@](C)(O)COS(C)(=O)=O)CC1.CCN(CC)CC.CS(=O)(=O)Cl
InChIInChI=1S/C14H27NO6S.C13H25NO4.C6H15N.CH3ClO2S/c1-13(2,3)21-12(16)15-8-6-11(7-9-15)14(4,17)10-20-22(5,18)19;1-12(2,3)18-11(16)14-7-5-10(6-8-14)13(4,17)9-15;1-4-7(5-2)6-3;1-5(2,3)4/h11,17H,6-10H2,1-5H3;10,15,17H,5-9H2,1-4H3;4-6H2,1-3H3;1H3/t14-;13-;;/m11../s1
InChIKeyNXJOWEYJBCZESQ-KNYWVBOUSA-N
XLogP4.27
TPSA200.52 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.53
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87145040
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 88160354
tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate
CID 124033667
Tert-butyl 4-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 4-(methylsulfonyloxymethyl)piperidine-1-carboxylate;methane
CID 157739947
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-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161252080
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 161799728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The IUPAC name of tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride (CID 159912717) is tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCC([C@](C)(O)CO)CC1.CC(C)(C)OC(=O)N1CCC([C@](C)(O)COS(C)(=O)=O)CC1.CCN(CC)CC.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
The InChIKey is NXJOWEYJBCZESQ-KNYWVBOUSA-N. The full InChI is InChI=1S/C14H27NO6S.C13H25NO4.C6H15N.CH3ClO2S/c1-13(2,3)21-12(16)15-8-6-11(7-9-15)14(4,17)10-20-22(5,18)19;1-12(2,3)18-11(16)14-7-5-10(6-8-14)13(4,17)9-15;1-4-7(5-2)6-3;1-5(2,3)4/h11,17H,6-10H2,1-5H3;10,15,17H,5-9H2,1-4H3;4-6H2,1-3H3;1H3/t14-;13-;;/m11../s1.
What are the key properties of tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride?
tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride has a molecular weight of 812.53 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-1,2-dihydroxypropan-2-yl]piperidine-1-carboxylate;tert-butyl 4-[(2S)-2-hydroxy-1-methylsulfonyloxypropan-2-yl]piperidine-1-carboxylate;N,N-diethylethanamine;methanesulfonyl chloride is sourced from PubChem (CID 159912717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).