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

C14H21NO5 — CID 45479909

IUPACdimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C14H21NO5/c1-5-11-7-6-10(8-15(11)9(2)16)12(13(17)19-3)14(18)20-4/h6-7,10-12H,5,8H2,1-4H3/t10-,11+/m1/s1
InChIKeyRXVRXEDQLYGHIO-MNOVXSKESA-N
MW283.32 g/mol
LogP0.76
Rot. Bonds4

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

dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 45479909) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID45479909
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Namedimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C14H21NO5/c1-5-11-7-6-10(8-15(11)9(2)16)12(13(17)19-3)14(18)20-4/h6-7,10-12H,5,8H2,1-4H3/t10-,11+/m1/s1
InChIKeyRXVRXEDQLYGHIO-MNOVXSKESA-N
XLogP0.76
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 45479909) is dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is CC[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-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is RXVRXEDQLYGHIO-MNOVXSKESA-N. The full InChI is InChI=1S/C14H21NO5/c1-5-11-7-6-10(8-15(11)9(2)16)12(13(17)19-3)14(18)20-4/h6-7,10-12H,5,8H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 283.32 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S,6S)-1-acetyl-6-ethyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 45479909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).