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

C15H23NO6 — CID 85188121

IUPACdimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-8-6-7-10(9-16)11(12(17)20-4)13(18)21-5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyMUZPSQJWCRYPEW-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.37
Rot. Bonds3

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

dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate (PubChem CID 85188121) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate
PubChem CID85188121
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Namedimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C1C=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-8-6-7-10(9-16)11(12(17)20-4)13(18)21-5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyMUZPSQJWCRYPEW-UHFFFAOYSA-N
XLogP1.37
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.37
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate (CID 85188121) is dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate is COC(=O)C(C(=O)OC)C1C=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
The InChIKey is MUZPSQJWCRYPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6/c1-15(2,3)22-14(19)16-8-6-7-10(9-16)11(12(17)20-4)13(18)21-5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate?
dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate has a molecular weight of 313.35 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-3-yl]propanedioate is sourced from PubChem (CID 85188121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).