[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C12H15NO5 — CID 94174269

IUPAC[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCNC(=O)[C@H](C)OC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C12H15NO5/c1-6-5-9(14)17-7(2)10(6)12(16)18-8(3)11(15)13-4/h5,8H,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyABCKEGYMAQFABM-QMMMGPOBSA-N
MW253.25 g/mol
LogP0.55
Rot. Bonds3

About [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 94174269) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID94174269
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCNC(=O)[C@H](C)OC(=O)c1c(C)cc(=O)oc1C
InChIInChI=1S/C12H15NO5/c1-6-5-9(14)17-7(2)10(6)12(16)18-8(3)11(15)13-4/h5,8H,1-4H3,(H,13,15)/t8-/m0/s1
InChIKeyABCKEGYMAQFABM-QMMMGPOBSA-N
XLogP0.55
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 94174269) is [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is CNC(=O)[C@H](C)OC(=O)c1c(C)cc(=O)oc1C.
What is the InChIKey of [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is ABCKEGYMAQFABM-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-5-9(14)17-7(2)10(6)12(16)18-8(3)11(15)13-4/h5,8H,1-4H3,(H,13,15)/t8-/m0/s1.
What are the key properties of [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 94174269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).