methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate

C12H20O6S — CID 107776563

IUPACmethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H20O6S/c1-9(6-10(13)17-2)19(15,16)8-12(4-5-12)7-11(14)18-3/h9H,4-8H2,1-3H3
InChIKeyLPGALRCKEBECTC-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.70
Rot. Bonds7

About methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate

methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate (PubChem CID 107776563) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate
PubChem CID107776563
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Namemethyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CC1(CC(=O)OC)CC1
InChIInChI=1S/C12H20O6S/c1-9(6-10(13)17-2)19(15,16)8-12(4-5-12)7-11(14)18-3/h9H,4-8H2,1-3H3
InChIKeyLPGALRCKEBECTC-UHFFFAOYSA-N
XLogP0.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[1-(4-aminobutan-2-ylsulfonylmethyl)cyclopropyl]acetate
CID 114000529
methyl 2-[1-(2-ethylsulfonylethylsulfonylmethyl)cyclopropyl]acetate
CID 107776601
methyl 2-[1-(2,2,2-trifluoroethylsulfonylmethyl)cyclopropyl]acetate
CID 107776669
methyl 2-[1-[2-(propan-2-ylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 114000474
methyl 2-[1-(propylsulfonylmethyl)cyclopropyl]acetate
CID 107776725
methyl 2-[1-[(2-amino-3,3-dimethylbutyl)sulfonylmethyl]cyclopropyl]acetate
CID 107778273
methyl 2-[1-[2-(methylamino)ethylsulfonylmethyl]cyclopropyl]acetate
CID 107778276
methyl 2-[1-(cyclobutylsulfonylmethyl)cyclopropyl]acetate
CID 107776814
methyl 2-[1-(3,3-diethoxypropylsulfonylmethyl)cyclopropyl]acetate
CID 107778650
methyl 2-[1-(propan-2-ylsulfinylmethyl)cyclopropyl]acetate
CID 107777841
methyl 2-[1-[[4-(methylamino)oxan-3-yl]sulfonylmethyl]cyclopropyl]acetate
CID 107778182
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate?
The IUPAC name of methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate (CID 107776563) is methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate.
What is the SMILES notation for methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate?
The canonical SMILES for methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate is COC(=O)CC(C)S(=O)(=O)CC1(CC(=O)OC)CC1.
What is the InChIKey of methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate?
The InChIKey is LPGALRCKEBECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-9(6-10(13)17-2)19(15,16)8-12(4-5-12)7-11(14)18-3/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate?
methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate has a molecular weight of 292.35 g/mol, XLogP of 0.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfonyl]butanoate is sourced from PubChem (CID 107776563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).