tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane

C22H42Cl2N2O8S — CID 161234889

IUPACtert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.ClCCl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH2Cl2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2-1-3/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H2
InChIKeyUZFWOZGIHRIQKI-UHFFFAOYSA-N
MW565.56 g/mol
LogP4.16
Rot. Bonds2

About tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane

tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane (PubChem CID 161234889) has the molecular formula C22H42Cl2N2O8S and a molecular weight of 565.56 g/mol. Its IUPAC name is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane.

Molecular Properties

Compound Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane
PubChem CID161234889
Molecular FormulaC22H42Cl2N2O8S
Molecular Weight565.56 g/mol
Exact Mass564.20
IUPAC Nametert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane
SMILESCC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.ClCCl
InChIInChI=1S/C11H21NO5S.C10H19NO3.CH2Cl2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2-1-3/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H2
InChIKeyUZFWOZGIHRIQKI-UHFFFAOYSA-N
XLogP4.16
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;piperidin-4-ol
CID 157763033
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 158081515
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate;methyl thiohypochlorite
CID 158914072
tert-butyl (3R)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3R)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384797
tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate;tert-butyl (3S)-3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384798
Tert-butyl 3-hydroxypiperidine-1-carboxylate;tert-butyl 3-methylsulfonyloxypiperidine-1-carboxylate
CID 159384799
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;methanesulfonyl chloride
CID 159976840
Tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethene
CID 161264559

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane?
The IUPAC name of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane (CID 161234889) is tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane.
What is the SMILES notation for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane?
The canonical SMILES for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane is CC(C)(C)OC(=O)N1CCC(O)CC1.CC(C)(C)OC(=O)N1CCC(OS(C)(=O)=O)CC1.ClCCl.
What is the InChIKey of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane?
The InChIKey is UZFWOZGIHRIQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S.C10H19NO3.CH2Cl2/c1-11(2,3)16-10(13)12-7-5-9(6-8-12)17-18(4,14)15;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2-1-3/h9H,5-8H2,1-4H3;8,12H,4-7H2,1-3H3;1H2.
What are the key properties of tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane?
tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane has a molecular weight of 565.56 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-hydroxypiperidine-1-carboxylate;tert-butyl 4-methylsulfonyloxypiperidine-1-carboxylate;dichloromethane is sourced from PubChem (CID 161234889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).