diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate

C19H28N2O6 — CID 70070953

IUPACdiethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C19H28N2O6/c1-6-25-16(22)14(17(23)26-7-2)10-8-13-9-11-15(20-12-13)21-18(24)27-19(3,4)5/h9,11-12,14H,6-8,10H2,1-5H3,(H,20,21,24)
InChIKeyMRICCKXVIKHSKT-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.10
Rot. Bonds8

About diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate

diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate (PubChem CID 70070953) has the molecular formula C19H28N2O6 and a molecular weight of 380.44 g/mol. Its IUPAC name is diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate
PubChem CID70070953
Molecular FormulaC19H28N2O6
Molecular Weight380.44 g/mol
Exact Mass380.19
IUPAC Namediethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C19H28N2O6/c1-6-25-16(22)14(17(23)26-7-2)10-8-13-9-11-15(20-12-13)21-18(24)27-19(3,4)5/h9,11-12,14H,6-8,10H2,1-5H3,(H,20,21,24)
InChIKeyMRICCKXVIKHSKT-UHFFFAOYSA-N
XLogP3.10
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate (CID 70070953) is diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(NC(=O)OC(C)(C)C)nc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate?
The InChIKey is MRICCKXVIKHSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6/c1-6-25-16(22)14(17(23)26-7-2)10-8-13-9-11-15(20-12-13)21-18(24)27-19(3,4)5/h9,11-12,14H,6-8,10H2,1-5H3,(H,20,21,24).
What are the key properties of diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate?
diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate has a molecular weight of 380.44 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]ethyl]propanedioate is sourced from PubChem (CID 70070953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).