dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate

C15H21NO7 — CID 45479910

IUPACdimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C15H21NO7/c1-9(17)16-8-10(5-6-11(16)7-12(18)21-2)13(14(19)22-3)15(20)23-4/h5-6,10-11,13H,7-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyTUODGVGAUBQNRA-GHMZBOCLSA-N
MW327.33 g/mol
LogP-0.09
Rot. Bonds5

About dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate

dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 45479910) has the molecular formula C15H21NO7 and a molecular weight of 327.33 g/mol. Its IUPAC name is dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID45479910
Molecular FormulaC15H21NO7
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Namedimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C15H21NO7/c1-9(17)16-8-10(5-6-11(16)7-12(18)21-2)13(14(19)22-3)15(20)23-4/h5-6,10-11,13H,7-8H2,1-4H3/t10-,11-/m1/s1
InChIKeyTUODGVGAUBQNRA-GHMZBOCLSA-N
XLogP-0.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 45479910) is dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate is COC(=O)C[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O.
What is the InChIKey of dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is TUODGVGAUBQNRA-GHMZBOCLSA-N. The full InChI is InChI=1S/C15H21NO7/c1-9(17)16-8-10(5-6-11(16)7-12(18)21-2)13(14(19)22-3)15(20)23-4/h5-6,10-11,13H,7-8H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 327.33 g/mol, XLogP of -0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S,6S)-1-acetyl-6-(2-methoxy-2-oxoethyl)-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 45479910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).