methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate

C12H15NO5 — CID 135858818

IUPACmethyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H15NO5/c1-6-5-9(14)10(12(16)18-6)7(2)13-8(3)11(15)17-4/h5,8,14H,1-4H3/b13-7+/t8-/m0/s1
InChIKeyVTLYLCVLRJODAM-MTDSNMTDSA-N
MW253.25 g/mol
LogP1.02
Rot. Bonds3

About methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate

methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate (PubChem CID 135858818) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
PubChem CID135858818
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate
SMILESCOC(=O)[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O
InChIInChI=1S/C12H15NO5/c1-6-5-9(14)10(12(16)18-6)7(2)13-8(3)11(15)17-4/h5,8,14H,1-4H3/b13-7+/t8-/m0/s1
InChIKeyVTLYLCVLRJODAM-MTDSNMTDSA-N
XLogP1.02
TPSA89.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-6-methyl-3-(C-methyl-N-propylcarbonimidoyl)pyran-2-one
CID 135454209
3-(N-butyl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135703627
3-[N-[(2S)-butan-2-yl]-C-methylcarbonimidoyl]-4-hydroxy-6-methylpyran-2-one
CID 135858808
Methyl 2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]acetate
CID 135858817
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]-3-methylbutanoate
CID 136224248
3-(N-butan-2-yl-C-methylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 136499090
3-(1-(Ethylamino)ethylidene)-6-methyl-3H-pyran-2,4-dione
CID 135454299
2H-Pyran-2,4(3H)-dione, 3-[1-(ethoxyamino)ethylidene]-6-methyl-
CID 136217309
3-(N-ethoxy-C-methylcarbonimidoyl)-6-ethyl-4-hydroxypyran-2-one
CID 173431604
4-hydroxy-6-methyl-3-(C-methyl-N-prop-2-enylcarbonimidoyl)pyran-2-one
CID 135493345
4-hydroxy-6-methyl-3-(C-methyl-N-propan-2-ylcarbonimidoyl)pyran-2-one
CID 135537277
3-(C,N-dimethylcarbonimidoyl)-4-hydroxy-6-methylpyran-2-one
CID 135547425

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate?
The IUPAC name of methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate (CID 135858818) is methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate?
The canonical SMILES for methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate is COC(=O)[C@H](C)/N=C(\C)c1c(O)cc(C)oc1=O.
What is the InChIKey of methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate?
The InChIKey is VTLYLCVLRJODAM-MTDSNMTDSA-N. The full InChI is InChI=1S/C12H15NO5/c1-6-5-9(14)10(12(16)18-6)7(2)13-8(3)11(15)17-4/h5,8,14H,1-4H3/b13-7+/t8-/m0/s1.
What are the key properties of methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate?
methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate has a molecular weight of 253.25 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-(4-hydroxy-6-methyl-2-oxopyran-3-yl)ethylideneamino]propanoate is sourced from PubChem (CID 135858818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).