tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride

C14H28ClNO7S2 — CID 175544616

IUPACtert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C13H25NO5S.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-5(2,3)4/h11H,5-10H2,1-4H3;1H3
InChIKeyDZHWPTXWFOYRKR-UHFFFAOYSA-N
MW421.97 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride

tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride (PubChem CID 175544616) has the molecular formula C14H28ClNO7S2 and a molecular weight of 421.97 g/mol. Its IUPAC name is tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride.

Molecular Properties

Compound Nametert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
PubChem CID175544616
Molecular FormulaC14H28ClNO7S2
Molecular Weight421.97 g/mol
Exact Mass421.10
IUPAC Nametert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride
SMILESCC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl
InChIInChI=1S/C13H25NO5S.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-5(2,3)4/h11H,5-10H2,1-4H3;1H3
InChIKeyDZHWPTXWFOYRKR-UHFFFAOYSA-N
XLogP2.18
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride 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-(cyclohexyloxymethyl)piperidine-1-carboxylate
CID 19602738
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 4-(2-methylsulfonyloxypropyl)piperidine-1-carboxylate
CID 86639836
3-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87338989
tert-butyl 4-(5-methylsulfonyloxypentylcarbamoyl)piperidine-1-carboxylate
CID 140841497
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]butanoic acid
CID 54240030
tert-butyl 4-[1-(2-methylsulfonyloxyethyl)azetidin-3-yl]piperazine-1-carboxylate
CID 166152566
tert-butyl 4,4-bis(2-methylsulfonyloxyethyl)azepane-1-carboxylate
CID 86645839
tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 3-(2-chloroethyl)pyrrolidine-1-carboxylate
CID 71630011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The IUPAC name of tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride (CID 175544616) is tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride.
What is the SMILES notation for tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The canonical SMILES for tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride is CC(C)(C)OC(=O)N1CCC(CCOS(C)(=O)=O)CC1.CS(=O)(=O)Cl.
What is the InChIKey of tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
The InChIKey is DZHWPTXWFOYRKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S.CH3ClO2S/c1-13(2,3)19-12(15)14-8-5-11(6-9-14)7-10-18-20(4,16)17;1-5(2,3)4/h11H,5-10H2,1-4H3;1H3.
What are the key properties of tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride?
tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride has a molecular weight of 421.97 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-methylsulfonyloxyethyl)piperidine-1-carboxylate;methanesulfonyl chloride is sourced from PubChem (CID 175544616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).