2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid

C13H22O6S — CID 146442201

IUPAC2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyZLXQURVOVICBGY-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.38
Rot. Bonds4

About 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid

2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid (PubChem CID 146442201) has the molecular formula C13H22O6S and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
PubChem CID146442201
Molecular FormulaC13H22O6S
Molecular Weight306.38 g/mol
Exact Mass306.11
IUPAC Name2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid
SMILESCC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15)
InChIKeyZLXQURVOVICBGY-UHFFFAOYSA-N
XLogP1.38
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2-[1-(hydroxymethyl)cyclopropyl]sulfonyl-2-methylpropanoate
CID 146441914
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114
(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063
1-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2,4,4-trimethylcyclopentane-1-carboxylic acid
CID 106663418
trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 102458747
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
ditert-butyl 2-[[bis(trifluoromethylsulfonyl)amino]methyl]-2-methylpropanedioate
CID 88946792
4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
tert-butyl 2,2-dimethyl-3-methylsulfonyloxypropanoate
CID 121471937
(3R,5S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)thiolane-3-carboxylic acid
CID 167728440
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid (CID 146442201) is 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid is CC1CC1(C(=O)O)S(=O)(=O)C(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
The InChIKey is ZLXQURVOVICBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6S/c1-8-7-13(8,9(14)15)20(17,18)12(5,6)10(16)19-11(2,3)4/h8H,7H2,1-6H3,(H,14,15).
What are the key properties of 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid?
2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid has a molecular weight of 306.38 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 146442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).