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

C15H21NO5 — CID 45479906

IUPACdimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESC=CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C15H21NO5/c1-5-6-12-8-7-11(9-16(12)10(2)17)13(14(18)20-3)15(19)21-4/h5,7-8,11-13H,1,6,9H2,2-4H3/t11-,12+/m1/s1
InChIKeyWDXAMBDASJNIMZ-NEPJUHHUSA-N
MW295.34 g/mol
LogP0.93
Rot. Bonds5

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

dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 45479906) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID45479906
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namedimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESC=CC[C@H]1C=C[C@@H](C(C(=O)OC)C(=O)OC)CN1C(C)=O
InChIInChI=1S/C15H21NO5/c1-5-6-12-8-7-11(9-16(12)10(2)17)13(14(18)20-3)15(19)21-4/h5,7-8,11-13H,1,6,9H2,2-4H3/t11-,12+/m1/s1
InChIKeyWDXAMBDASJNIMZ-NEPJUHHUSA-N
XLogP0.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.93
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-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 45479906) is dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is C=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-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is WDXAMBDASJNIMZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-6-12-8-7-11(9-16(12)10(2)17)13(14(18)20-3)15(19)21-4/h5,7-8,11-13H,1,6,9H2,2-4H3/t11-,12+/m1/s1.
What are the key properties of dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3S,6S)-1-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 295.34 g/mol, XLogP of 0.93, 5 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-prop-2-enyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 45479906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).