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

C12H17NO5 — CID 45479908

IUPACdimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=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
InChIKeyWHBLSSQUNRPCOY-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.02
Rot. Bonds3

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

dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate (PubChem CID 45479908) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate
PubChem CID45479908
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Namedimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=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
InChIKeyWHBLSSQUNRPCOY-UHFFFAOYSA-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'}

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Related Compounds

CID 45479906
CID 45479906
CID 45479909
CID 45479909
CID 45479910
CID 45479910
CID 12027967
CID 12027967
CID 10495071
CID 10495071
CID 10567159
CID 10567159
CID 85188121
CID 85188121
CID 100950273
CID 100950273
CID 100950274
CID 100950274
CID 100950276
CID 100950276
CID 101395057
CID 101395057
CID 102264689
CID 102264689

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate (CID 45479908) is dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate is COC(=O)C(C(=O)OC)C1C=CCN(C(C)=O)C1.
What is the InChIKey of dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate?
The InChIKey is WHBLSSQUNRPCOY-UHFFFAOYSA-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.
What are the key properties of dimethyl 2-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate?
dimethyl 2-(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-(1-acetyl-3,6-dihydro-2H-pyridin-3-yl)propanedioate is sourced from PubChem (CID 45479908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).