ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate

C12H22O4S — CID 63118857

IUPACethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H22O4S/c1-3-16-12(13)10(2)8-17(14,15)9-11-6-4-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyVBWRSTKEUDZUAB-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.79
Rot. Bonds6

About ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate

ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate (PubChem CID 63118857) has the molecular formula C12H22O4S and a molecular weight of 262.37 g/mol. Its IUPAC name is ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
PubChem CID63118857
Molecular FormulaC12H22O4S
Molecular Weight262.37 g/mol
Exact Mass262.12
IUPAC Nameethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)(=O)CC1CCCC1
InChIInChI=1S/C12H22O4S/c1-3-16-12(13)10(2)8-17(14,15)9-11-6-4-5-7-11/h10-11H,3-9H2,1-2H3
InChIKeyVBWRSTKEUDZUAB-UHFFFAOYSA-N
XLogP1.79
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-4-cyclohexyl-2-methylbutanoate
CID 59355198
2-acetamido-3-(cyclobutylmethylsulfonyl)propanoic acid
CID 107768084
1-O-(cyclopentylmethyl) 3-O-ethyl 2-ethylpropanedioate
CID 174749024
1-(cyclopentylmethylsulfonyl)-N-methylpentan-2-amine
CID 64674910
5-(cyclopentylmethylsulfonyl)pentan-2-amine
CID 64676281
1-(cyclopentylmethylsulfonyl)-N-methylbutan-2-amine
CID 64676293
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl 3-(3-aminoazetidin-1-yl)-2-methylpropanoate
CID 65250331
N-[1-cyclopentyl-2-(cyclopentylmethylsulfonyl)ethyl]propan-1-amine
CID 104754263
N-[2-(cyclopentylmethylsulfonyl)-1-cyclopropylethyl]propan-1-amine
CID 64674734
diethyl 2,3-dicyclopentyloxybutanedioate
CID 139989407
3-(cyclopropylmethylsulfonyl)-2-methylpropan-1-amine
CID 81201292

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate?
The IUPAC name of ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate (CID 63118857) is ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate?
The canonical SMILES for ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate is CCOC(=O)C(C)CS(=O)(=O)CC1CCCC1.
What is the InChIKey of ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate?
The InChIKey is VBWRSTKEUDZUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4S/c1-3-16-12(13)10(2)8-17(14,15)9-11-6-4-5-7-11/h10-11H,3-9H2,1-2H3.
What are the key properties of ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate?
ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate has a molecular weight of 262.37 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyclopentylmethylsulfonyl)-2-methylpropanoate is sourced from PubChem (CID 63118857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).