tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate

C12H20O4 — CID 125485787

IUPACtert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@]1(C)CCCO1
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(14)8-9(13)12(4)6-5-7-15-12/h5-8H2,1-4H3/t12-/m1/s1
InChIKeyCELKTNGXPKFTTJ-GFCCVEGCSA-N
MW228.29 g/mol
LogP1.86
Rot. Bonds3

About tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate

tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate (PubChem CID 125485787) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
PubChem CID125485787
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate
SMILESCC(C)(C)OC(=O)CC(=O)[C@@]1(C)CCCO1
InChIInChI=1S/C12H20O4/c1-11(2,3)16-10(14)8-9(13)12(4)6-5-7-15-12/h5-8H2,1-4H3/t12-/m1/s1
InChIKeyCELKTNGXPKFTTJ-GFCCVEGCSA-N
XLogP1.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2-hydroxyoxolan-2-yl)acetate
CID 11298617
methyl 2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]oxolane-2-carboxylate
CID 134367700
tert-butyl 2-methyl-3-(2-methyloxan-2-yl)-3-oxopropanoate
CID 80680853
methyl 2-methyloxolane-2-carboxylate;2-methyloxolane-2-carboxylic acid
CID 161258796
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
tert-butyl (2S)-2-amino-3-(2-methyl-1,3-dioxan-2-yl)propanoate
CID 101192503
ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate
CID 99634055
tert-butyl N-[3-[(2-methyloxolan-2-yl)methylamino]cyclobutyl]carbamate
CID 80562464
3-O-tert-butyl 1-O-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl] propanedioate
CID 141468751
tert-butyl 2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexyl]acetate
CID 134940584
2-methyl-N-pent-4-yn-2-yloxolane-2-carboxamide
CID 115686783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate?
The IUPAC name of tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate (CID 125485787) is tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate is CC(C)(C)OC(=O)CC(=O)[C@@]1(C)CCCO1.
What is the InChIKey of tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate?
The InChIKey is CELKTNGXPKFTTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H20O4/c1-11(2,3)16-10(14)8-9(13)12(4)6-5-7-15-12/h5-8H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate?
tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate has a molecular weight of 228.29 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-methyloxolan-2-yl]-3-oxopropanoate is sourced from PubChem (CID 125485787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).