tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate

C11H18O3 — CID 59593712

IUPACtert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)C1(C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-7(12)11(5)6-8(11)9(13)14-10(2,3)4/h8H,6H2,1-5H3
InChIKeyZSLGMYUTXIEHOU-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.94
Rot. Bonds2

About tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate

tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate (PubChem CID 59593712) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
PubChem CID59593712
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nametert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate
SMILESCC(=O)C1(C)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18O3/c1-7(12)11(5)6-8(11)9(13)14-10(2,3)4/h8H,6H2,1-5H3
InChIKeyZSLGMYUTXIEHOU-UHFFFAOYSA-N
XLogP1.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (1R)-2,2-dichlorocyclopropane-1-carboxylate
CID 7003899
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 102458747
tert-butyl (3R)-4-ethenyl-2,2-dimethyloxolane-3-carboxylate
CID 89313667
tert-butyl (2R)-3,3-dimethylaziridine-2-carboxylate
CID 124671307
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
tert-butyl spiro[4.5]decane-4-carboxylate
CID 66658048
tert-butyl 1-methyl-2-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 141102764
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (3S,5S)-5-(hydroxymethyl)-5-methylthiolane-3-carboxylate
CID 54184196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate (CID 59593712) is tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate is CC(=O)C1(C)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate?
The InChIKey is ZSLGMYUTXIEHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-7(12)11(5)6-8(11)9(13)14-10(2,3)4/h8H,6H2,1-5H3.
What are the key properties of tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate?
tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-acetyl-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 59593712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).