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

C12H17NO6 — CID 12027967

IUPACdimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CCCN1C(=O)OC
InChIInChI=1S/C12H17NO6/c1-17-10(14)9(11(15)18-2)8-6-4-5-7-13(8)12(16)19-3/h4,6,8-9H,5,7H2,1-3H3
InChIKeyCURQCXGGPBGPHC-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.35
Rot. Bonds3

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

dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate (PubChem CID 12027967) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
PubChem CID12027967
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namedimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CCCN1C(=O)OC
InChIInChI=1S/C12H17NO6/c1-17-10(14)9(11(15)18-2)8-6-4-5-7-13(8)12(16)19-3/h4,6,8-9H,5,7H2,1-3H3
InChIKeyCURQCXGGPBGPHC-UHFFFAOYSA-N
XLogP0.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Dimethyl 2-(1-acetyl-1,2,3,6-tetrahydropyridin-3-yl)malonate
CID 45479908
Dimethyl 2-(1-acetyl-6-allyl-1,2,3,6-tetrahydropyridin-3-yl)malonate
CID 45479906
Dimethyl 2-(1-acetyl-6-ethyl-1,2,3,6-tetrahydropyridin-3-yl)malonate
CID 45479909
Dimethyl 2-(1-acetyl-6-(2-methoxy-2-oxoethyl)-1,2,3,6-tetrahydropyridin-3-yl)malonate
CID 45479910
(2s,3r)-1-t-Butyl 3-methyl 2-methyl-2,3-dihydropyridine-1,3(6h)-dicarboxylate
CID 101561959
methyl (3S,4S)-1-tert-butyl-2-oxo-4-[(E)-prop-1-enyl]azetidine-3-carboxylate
CID 134988208
Diethyl 2-(1-acetamidopent-2-enyl)propanedioate
CID 53791612
1-O-tert-butyl 3-O-methyl (3R,7S)-7-methyl-2,3,4,7-tetrahydroazepine-1,3-dicarboxylate
CID 163937381
dimethyl 2-[(E)-4-(dimethylamino)pent-2-enyl]propanedioate
CID 13897749
dimethyl 2-[(6R)-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl]propanedioate
CID 101395057
dimethyl 2-[(3R)-1-acetyl-3,6-dihydro-2H-pyridin-3-yl]propanedioate
CID 102264689
dimethyl 2-(5-ethyl-1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate
CID 102386220

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The IUPAC name of dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate (CID 12027967) is dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The canonical SMILES for dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate is COC(=O)C(C(=O)OC)C1C=CCCN1C(=O)OC.
What is the InChIKey of dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
The InChIKey is CURQCXGGPBGPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-17-10(14)9(11(15)18-2)8-6-4-5-7-13(8)12(16)19-3/h4,6,8-9H,5,7H2,1-3H3.
What are the key properties of dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate?
dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate has a molecular weight of 271.27 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(1-methoxycarbonyl-3,6-dihydro-2H-pyridin-6-yl)propanedioate is sourced from PubChem (CID 12027967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).