tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate

C11H16O4 — CID 134965705

IUPACtert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCC1=CO[C@H](C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C11H16O4/c1-7-6-14-9(5-8(7)12)10(13)15-11(2,3)4/h6,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyYNRBLJFNFQGBSI-VIFPVBQESA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds1

About tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate

tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate (PubChem CID 134965705) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate
PubChem CID134965705
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCC1=CO[C@H](C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C11H16O4/c1-7-6-14-9(5-8(7)12)10(13)15-11(2,3)4/h6,9H,5H2,1-4H3/t9-/m0/s1
InChIKeyYNRBLJFNFQGBSI-VIFPVBQESA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate (CID 134965705) is tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate is CC1=CO[C@H](C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The InChIKey is YNRBLJFNFQGBSI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O4/c1-7-6-14-9(5-8(7)12)10(13)15-11(2,3)4/h6,9H,5H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate?
tert-butyl (2S)-5-methyl-4-oxo-2,3-dihydropyran-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 (2S)-5-methyl-4-oxo-2,3-dihydropyran-2-carboxylate is sourced from PubChem (CID 134965705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).