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

C12H17NO5 — CID 102264689

IUPACdimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=CCN(C(C)=O)C1
InChIInChI=1S/C12H17NO5/c1-8(14)13-6-4-5-9(7-13)10(11(15)17-2)12(16)18-3/h4-5,9-10H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyWHBLSSQUNRPCOY-VIFPVBQESA-N
MW255.27 g/mol
LogP-0.02
Rot. Bonds3

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

dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 102264689) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID102264689
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namedimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@H]1C=CCN(C(C)=O)C1
InChIInChI=1S/C12H17NO5/c1-8(14)13-6-4-5-9(7-13)10(11(15)17-2)12(16)18-3/h4-5,9-10H,6-7H2,1-3H3/t9-/m0/s1
InChIKeyWHBLSSQUNRPCOY-VIFPVBQESA-N
XLogP-0.02
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.02
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'}

Analyze dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 102264689) is dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@H]1C=CCN(C(C)=O)C1.
What is the InChIKey of dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is WHBLSSQUNRPCOY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17NO5/c1-8(14)13-6-4-5-9(7-13)10(11(15)17-2)12(16)18-3/h4-5,9-10H,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 255.27 g/mol, XLogP of -0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 102264689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).