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

C44H91N5O11S — CID 161088221

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.CCO.CN.CNCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2.C14H27NO5S.C13H25NO3.C2H6O.CH5N/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-5-9-15-4;1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15;1-2-3;1-2/h12,15H,5-11H2,1-4H3;12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3;3H,2H2,1H3;2H2,1H3
InChIKeyUGUVBEJZOMESOR-UHFFFAOYSA-N
MW898.30 g/mol
LogP7.00
Rot. Bonds12

About 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

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 (PubChem CID 161088221) has the molecular formula C44H91N5O11S and a molecular weight of 898.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID161088221
Molecular FormulaC44H91N5O11S
Molecular Weight898.30 g/mol
Exact Mass897.64
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.CCO.CN.CNCCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H28N2O2.C14H27NO5S.C13H25NO3.C2H6O.CH5N/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-5-9-15-4;1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15;1-2-3;1-2/h12,15H,5-11H2,1-4H3;12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3;3H,2H2,1H3;2H2,1H3
InChIKeyUGUVBEJZOMESOR-UHFFFAOYSA-N
XLogP7.00
TPSA210.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.30
LogP ≤ 57.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
Propan-2-yl 4-(3-aminopropyl)piperidine-1-carboxylate;propan-2-yl 4-(3-azidopropyl)piperidine-1-carboxylate;propan-2-yl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 157851719
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
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-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-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-[3-(methylamino)propyl]piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;ethanol;methanamine?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(CCCO)CC1.CC(C)(C)OC(=O)N1CCC(CCCOS(C)(=O)=O)CC1.CCO.CN.CNCCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is UGUVBEJZOMESOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2.C14H27NO5S.C13H25NO3.C2H6O.CH5N/c1-14(2,3)18-13(17)16-10-7-12(8-11-16)6-5-9-15-4;1-14(2,3)20-13(16)15-9-7-12(8-10-15)6-5-11-19-21(4,17)18;1-13(2,3)17-12(16)14-8-6-11(7-9-14)5-4-10-15;1-2-3;1-2/h12,15H,5-11H2,1-4H3;12H,5-11H2,1-4H3;11,15H,4-10H2,1-3H3;3H,2H2,1H3;2H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 898.30 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161088221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).