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

C24H30N2O6 — CID 54434651

IUPACdiethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C24H30N2O6/c1-6-30-21(27)20(22(28)31-7-2)19(16-11-9-8-10-12-16)17-13-14-18(25-15-17)26-23(29)32-24(3,4)5/h8-15,19-20H,6-7H2,1-5H3,(H,25,26,29)
InChIKeyWJWWKCHIUGRXIY-UHFFFAOYSA-N
MW442.51 g/mol
LogP4.30
Rot. Bonds8

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

diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate (PubChem CID 54434651) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate
PubChem CID54434651
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Namediethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C24H30N2O6/c1-6-30-21(27)20(22(28)31-7-2)19(16-11-9-8-10-12-16)17-13-14-18(25-15-17)26-23(29)32-24(3,4)5/h8-15,19-20H,6-7H2,1-5H3,(H,25,26,29)
InChIKeyWJWWKCHIUGRXIY-UHFFFAOYSA-N
XLogP4.30
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 54.30
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-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate (CID 54434651) is diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)c1ccc(NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate?
The InChIKey is WJWWKCHIUGRXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-6-30-21(27)20(22(28)31-7-2)19(16-11-9-8-10-12-16)17-13-14-18(25-15-17)26-23(29)32-24(3,4)5/h8-15,19-20H,6-7H2,1-5H3,(H,25,26,29).
What are the key properties of diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate?
diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate has a molecular weight of 442.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]-phenylmethyl]propanedioate is sourced from PubChem (CID 54434651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).