tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate

C11H16O4 — CID 134948159

IUPACtert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)CC(=O)C=CO1
InChIInChI=1S/C11H16O4/c1-10(2,3)15-9(13)11(4)7-8(12)5-6-14-11/h5-6H,7H2,1-4H3/t11-/m1/s1
InChIKeyZITDKCINFDZGBD-LLVKDONJSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate

tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 134948159) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID134948159
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C)CC(=O)C=CO1
InChIInChI=1S/C11H16O4/c1-10(2,3)15-9(13)11(4)7-8(12)5-6-14-11/h5-6H,7H2,1-4H3/t11-/m1/s1
InChIKeyZITDKCINFDZGBD-LLVKDONJSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-Pyran-2-carboxylic acid, 3,4-dihydro-2-methyl-4-oxo-, ethyl ester
CID 10176409
2,2-diethyl 4-oxo-3,4-dihydro-2H-pyran-2,2-dicarboxylate
CID 12291014
ethyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 11805408
Methyl 2-Methyl-4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 11435183
methyl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
CID 92019696
ethyl (2S,3S)-2,3,5-trimethyl-4-oxo-3H-pyran-2-carboxylate
CID 134918321
ethyl (2R)-4-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
CID 100917859
ethyl 4-oxo-2-propan-2-yl-3H-pyran-2-carboxylate
CID 9815729
n-butyl 3,4-dihydro-4-oxo-2H-pyran-2-carboxylate
CID 13551501
butyl 2,3-dimethyl-4-oxo-3H-pyran-2-carboxylate
CID 21715466
Ethyl 4-oxo-3,4-dihydro-2H-pyran-2-carboxylate
CID 22495097
2-Methyl-2,3-dihydro-4h-pyran-4-one-2-carboxylic acid
CID 67349542

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate (CID 134948159) is tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate is CC(C)(C)OC(=O)[C@@]1(C)CC(=O)C=CO1.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is ZITDKCINFDZGBD-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2,3)15-9(13)11(4)7-8(12)5-6-14-11/h5-6H,7H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 134948159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).