ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate

C11H20ClNO4S — CID 79586314

IUPACethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H20ClNO4S/c1-3-17-11(14)10-5-4-6-13(10)18(15,16)8-9(2)7-12/h9-10H,3-8H2,1-2H3
InChIKeyWLXQMTBRGKCJGM-UHFFFAOYSA-N
MW297.80 g/mol
LogP1.22
Rot. Bonds6

About ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate

ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 79586314) has the molecular formula C11H20ClNO4S and a molecular weight of 297.80 g/mol. Its IUPAC name is ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID79586314
Molecular FormulaC11H20ClNO4S
Molecular Weight297.80 g/mol
Exact Mass297.08
IUPAC Nameethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1S(=O)(=O)CC(C)CCl
InChIInChI=1S/C11H20ClNO4S/c1-3-17-11(14)10-5-4-6-13(10)18(15,16)8-9(2)7-12/h9-10H,3-8H2,1-2H3
InChIKeyWLXQMTBRGKCJGM-UHFFFAOYSA-N
XLogP1.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 51.22
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

ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
ethyl 1-[1-hydroxypropan-2-yl(methyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 112548538
ethyl 1-(methylsulfamoyl)pyrrolidine-2-carboxylate
CID 43362367
1-(3-methoxy-2-methylpropyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122068683
ethyl 1-(2-hydroxypropylsulfamoyl)pyrrolidine-2-carboxylate
CID 43502369
1-(3-chloro-2-methylpropyl)sulfonyl-2-cyclopentylpyrrolidine
CID 79585341
1-(3-chloro-2-methylpropyl)sulfonyl-2-ethylpiperidine
CID 79585022
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
ethyl 1-(4-hydroxybutan-2-ylsulfamoyl)pyrrolidine-2-carboxylate
CID 115477982
ethyl 1-[(2-amino-2-oxoethyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 64590448
ethyl 1-[(2-amino-2-methylpropyl)sulfamoyl]pyrrolidine-2-carboxylate
CID 115303483
ethyl 1-[[(2S)-1-hydroxybutan-2-yl]sulfamoyl]pyrrolidine-2-carboxylate
CID 104981869

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate (CID 79586314) is ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1S(=O)(=O)CC(C)CCl.
What is the InChIKey of ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is WLXQMTBRGKCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO4S/c1-3-17-11(14)10-5-4-6-13(10)18(15,16)8-9(2)7-12/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate?
ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 297.80 g/mol, XLogP of 1.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloro-2-methylpropyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 79586314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).