methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate

C10H18ClNO4S — CID 115536328

IUPACmethyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)CCCCl)C1
InChIInChI=1S/C10H18ClNO4S/c1-16-10(13)9-4-2-6-12(8-9)17(14,15)7-3-5-11/h9H,2-8H2,1H3
InChIKeyFDGTXARCCPRJSG-UHFFFAOYSA-N
MW283.78 g/mol
LogP0.83
Rot. Bonds5

About methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate

methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate (PubChem CID 115536328) has the molecular formula C10H18ClNO4S and a molecular weight of 283.78 g/mol. Its IUPAC name is methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
PubChem CID115536328
Molecular FormulaC10H18ClNO4S
Molecular Weight283.78 g/mol
Exact Mass283.06
IUPAC Namemethyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(S(=O)(=O)CCCCl)C1
InChIInChI=1S/C10H18ClNO4S/c1-16-10(13)9-4-2-6-12(8-9)17(14,15)7-3-5-11/h9H,2-8H2,1H3
InChIKeyFDGTXARCCPRJSG-UHFFFAOYSA-N
XLogP0.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(3-methylbutylsulfonyl)piperidine-3-carboxylate
CID 79032932
methyl (3S)-1-(cyanomethylsulfonyl)piperidine-3-carboxylate
CID 115536270
1-(3-chloropropylsulfonyl)-3-(methoxymethyl)piperidine
CID 106588259
ethyl (3S)-1-(4-methoxy-4-oxobutyl)sulfonylpiperidine-3-carboxylate
CID 81308490
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl 4-(3-acetylpiperidin-1-yl)sulfonylbutanoate
CID 63852603
methyl 1-(2-methylsulfonylethylsulfonyl)pyrrolidine-3-carboxylate
CID 79033119
methyl 1-(2-pyridin-2-ylethylsulfonyl)piperidine-3-carboxylate
CID 78920725
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
4-(3-ethoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 43104083
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate (CID 115536328) is methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(S(=O)(=O)CCCCl)C1.
What is the InChIKey of methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate?
The InChIKey is FDGTXARCCPRJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO4S/c1-16-10(13)9-4-2-6-12(8-9)17(14,15)7-3-5-11/h9H,2-8H2,1H3.
What are the key properties of methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate?
methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate has a molecular weight of 283.78 g/mol, XLogP of 0.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloropropylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 115536328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).