tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid

C25H48N2O8S — CID 161166541

IUPACtert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1C(C)(C)C.CS(=O)(=O)OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C16H31NO3.C9H17NO5S/c1-15(2,3)13-11-12(8-10-18)7-9-17(13)14(19)20-16(4,5)6;1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h12-13,18H,7-11H2,1-6H3;8H,2-7H2,1H3,(H,11,12)
InChIKeyUQPOWWQPDUOAGK-UHFFFAOYSA-N
MW536.73 g/mol
LogP4.17
Rot. Bonds6

About tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid

tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid (PubChem CID 161166541) has the molecular formula C25H48N2O8S and a molecular weight of 536.73 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
PubChem CID161166541
Molecular FormulaC25H48N2O8S
Molecular Weight536.73 g/mol
Exact Mass536.31
IUPAC Nametert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCO)CC1C(C)(C)C.CS(=O)(=O)OCCC1CCN(C(=O)O)CC1
InChIInChI=1S/C16H31NO3.C9H17NO5S/c1-15(2,3)13-11-12(8-10-18)7-9-17(13)14(19)20-16(4,5)6;1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h12-13,18H,7-11H2,1-6H3;8H,2-7H2,1H3,(H,11,12)
InChIKeyUQPOWWQPDUOAGK-UHFFFAOYSA-N
XLogP4.17
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.73
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid 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 3-(hydroxymethyl)piperidine-1-carboxylate;tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87145040
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 161252080
tert-butyl (2S)-2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl (2S)-2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 161359151
Tert-butyl 2-(2-hydroxyethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate
CID 161359152
Tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-methylsulfonyloxypropyl)piperidine-1-carboxylate;methanesulfonyl chloride
CID 161799728
Tert-butyl 4-hydroxy-3-[(1-methylsulfonylpiperidin-3-yl)methyl]piperidine-1-carboxylate
CID 113587281

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The IUPAC name of tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid (CID 161166541) is tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The canonical SMILES for tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N1CCC(CCO)CC1C(C)(C)C.CS(=O)(=O)OCCC1CCN(C(=O)O)CC1.
What is the InChIKey of tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
The InChIKey is UQPOWWQPDUOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3.C9H17NO5S/c1-15(2,3)13-11-12(8-10-18)7-9-17(13)14(19)20-16(4,5)6;1-16(13,14)15-7-4-8-2-5-10(6-3-8)9(11)12/h12-13,18H,7-11H2,1-6H3;8H,2-7H2,1H3,(H,11,12).
What are the key properties of tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid?
tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid has a molecular weight of 536.73 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-4-(2-hydroxyethyl)piperidine-1-carboxylate;4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 161166541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).