propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate

C10H14O4 — CID 102440225

IUPACpropan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C10H14O4/c1-7(2)14-9(12)10(3)6-8(11)4-5-13-10/h4-5,7H,6H2,1-3H3/t10-/m0/s1
InChIKeyOCNIRDWPFFGLEU-JTQLQIEISA-N
MW198.22 g/mol
LogP1.20
Rot. Bonds2

About propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate

propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate (PubChem CID 102440225) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
PubChem CID102440225
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namepropan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate
SMILESCC(C)OC(=O)[C@]1(C)CC(=O)C=CO1
InChIInChI=1S/C10H14O4/c1-7(2)14-9(12)10(3)6-8(11)4-5-13-10/h4-5,7H,6H2,1-3H3/t10-/m0/s1
InChIKeyOCNIRDWPFFGLEU-JTQLQIEISA-N
XLogP1.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The IUPAC name of propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate (CID 102440225) is propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The canonical SMILES for propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate is CC(C)OC(=O)[C@]1(C)CC(=O)C=CO1.
What is the InChIKey of propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
The InChIKey is OCNIRDWPFFGLEU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)14-9(12)10(3)6-8(11)4-5-13-10/h4-5,7H,6H2,1-3H3/t10-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate?
propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-methyl-4-oxo-3H-pyran-2-carboxylate is sourced from PubChem (CID 102440225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).