methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate

C11H15NO5 — CID 102481663

IUPACmethyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C11H15NO5/c1-5-9(12-7(3)13)8(11(15)16-4)6(2)17-10(5)14/h5,9H,1-4H3,(H,12,13)/t5-,9-/m1/s1
InChIKeyBBMYPOYAPRDFMD-MLUIRONXSA-N
MW241.24 g/mol
LogP0.13
Rot. Bonds2

About methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate

methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate (PubChem CID 102481663) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
PubChem CID102481663
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namemethyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)[C@H](C)[C@H]1NC(C)=O
InChIInChI=1S/C11H15NO5/c1-5-9(12-7(3)13)8(11(15)16-4)6(2)17-10(5)14/h5,9H,1-4H3,(H,12,13)/t5-,9-/m1/s1
InChIKeyBBMYPOYAPRDFMD-MLUIRONXSA-N
XLogP0.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-methyl-2-oxooxan-3-yl]acetamide
CID 42627356
N-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]acetamide
CID 131037907
ethyl 3-ethyl-5-methyl-2-oxo-3H-furan-4-carboxylate
CID 13235605
dimethyl 2,3-dimethylbutanedioate;3,4-dimethyloxolane-2,5-dione
CID 158182457
N-[(3R,4R,5S,6R)-6-(hydroxymethyl)-4,5-dimethoxy-2-oxooxan-3-yl]acetamide
CID 102328170
methyl (6S,7R)-7-acetamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54051435
methyl (2R,3S)-2-ethoxy-3,5-dimethyl-2,3-dihydrofuran-4-carboxylate
CID 10536022
methyl 5-methyl-2-propan-2-yl-1,3-dioxole-4-carboxylate
CID 12744876
N-(2-methylsulfanyl-3,4-dioxocyclobutyl)acetamide
CID 76852082
methyl 1,3-dimethyl-6-oxo-4a,5,8,8a-tetrahydro-1H-pyrano[3,4-c]pyran-4-carboxylate
CID 162867258
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 2-hydroxy-2-methoxy-6-methyloxaphosphinin-2-ium-5-carboxylate
CID 91936983

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate (CID 102481663) is methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate is COC(=O)C1=C(C)OC(=O)[C@H](C)[C@H]1NC(C)=O.
What is the InChIKey of methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The InChIKey is BBMYPOYAPRDFMD-MLUIRONXSA-N. The full InChI is InChI=1S/C11H15NO5/c1-5-9(12-7(3)13)8(11(15)16-4)6(2)17-10(5)14/h5,9H,1-4H3,(H,12,13)/t5-,9-/m1/s1.
What are the key properties of methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate?
methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate has a molecular weight of 241.24 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-4-acetamido-3,6-dimethyl-2-oxo-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 102481663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).