tert-butyl 3-cyclopropyl-3-methylbutanoate

C12H22O2 — CID 123397045

IUPACtert-butyl 3-cyclopropyl-3-methylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C1CC1
InChIInChI=1S/C12H22O2/c1-11(2,3)14-10(13)8-12(4,5)9-6-7-9/h9H,6-8H2,1-5H3
InChIKeyMEIGBSUCDKNSCS-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 3-cyclopropyl-3-methylbutanoate

tert-butyl 3-cyclopropyl-3-methylbutanoate (PubChem CID 123397045) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is tert-butyl 3-cyclopropyl-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 3-cyclopropyl-3-methylbutanoate
PubChem CID123397045
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Nametert-butyl 3-cyclopropyl-3-methylbutanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C1CC1
InChIInChI=1S/C12H22O2/c1-11(2,3)14-10(13)8-12(4,5)9-6-7-9/h9H,6-8H2,1-5H3
InChIKeyMEIGBSUCDKNSCS-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 119030188
3-cyclopropyl-3-methylbutanamide
CID 119056827
tert-butyl 2-(2-cyclopropylpropan-2-ylamino)acetate
CID 103949974
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
methyl 3-methyl-3-(3-oxocyclobutyl)butanoate
CID 131864811
tert-butyl 2-(cyclopentylmethoxy)acetate
CID 174164235
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452
3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 15631255
2,2-dihydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 91245565
tert-butyl 2-(cyclopentyloxyamino)acetate
CID 83228289
tert-butyl 2-(4-hydroxycyclohexyl)acetate
CID 18919465
tert-butyl 2-amino-2-cyclopropylpropanoate
CID 18379175

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclopropyl-3-methylbutanoate?
The IUPAC name of tert-butyl 3-cyclopropyl-3-methylbutanoate (CID 123397045) is tert-butyl 3-cyclopropyl-3-methylbutanoate.
What is the SMILES notation for tert-butyl 3-cyclopropyl-3-methylbutanoate?
The canonical SMILES for tert-butyl 3-cyclopropyl-3-methylbutanoate is CC(C)(C)OC(=O)CC(C)(C)C1CC1.
What is the InChIKey of tert-butyl 3-cyclopropyl-3-methylbutanoate?
The InChIKey is MEIGBSUCDKNSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-11(2,3)14-10(13)8-12(4,5)9-6-7-9/h9H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-cyclopropyl-3-methylbutanoate?
tert-butyl 3-cyclopropyl-3-methylbutanoate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclopropyl-3-methylbutanoate is sourced from PubChem (CID 123397045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).