ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate

C20H30ClN3O7 — CID 162728056

IUPACethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H30ClN3O7/c1-9-29-16(26)12(2)24-15(25)13(14(21)10-22-24)11-23(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeyWESVCYQFPAIHAT-UHFFFAOYSA-N
MW459.93 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate

ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate (PubChem CID 162728056) has the molecular formula C20H30ClN3O7 and a molecular weight of 459.93 g/mol. Its IUPAC name is ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate
PubChem CID162728056
Molecular FormulaC20H30ClN3O7
Molecular Weight459.93 g/mol
Exact Mass459.18
IUPAC Nameethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)C(C)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H30ClN3O7/c1-9-29-16(26)12(2)24-15(25)13(14(21)10-22-24)11-23(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3
InChIKeyWESVCYQFPAIHAT-UHFFFAOYSA-N
XLogP3.69
TPSA117.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.93
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate (CID 162728056) is ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate is CCOC(=O)C(C)n1ncc(Cl)c(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate?
The InChIKey is WESVCYQFPAIHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN3O7/c1-9-29-16(26)12(2)24-15(25)13(14(21)10-22-24)11-23(17(27)30-19(3,4)5)18(28)31-20(6,7)8/h10,12H,9,11H2,1-8H3.
What are the key properties of ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate?
ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate has a molecular weight of 459.93 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-chloro-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 162728056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).