ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate

C18H24N2O4 — CID 54443463

IUPACethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate
SMILESC=Cc1cc(CC(=C)C(=O)OCC)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-7-14-10-13(9-12(3)16(21)23-8-2)11-19-15(14)20-17(22)24-18(4,5)6/h7,10-11H,1,3,8-9H2,2,4-6H3,(H,19,20,22)
InChIKeyWPUAZGJHSHLKGP-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.73
Rot. Bonds6

About ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate

ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate (PubChem CID 54443463) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate
PubChem CID54443463
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nameethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate
SMILESC=Cc1cc(CC(=C)C(=O)OCC)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-7-14-10-13(9-12(3)16(21)23-8-2)11-19-15(14)20-17(22)24-18(4,5)6/h7,10-11H,1,3,8-9H2,2,4-6H3,(H,19,20,22)
InChIKeyWPUAZGJHSHLKGP-UHFFFAOYSA-N
XLogP3.73
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate (CID 54443463) is ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate is C=Cc1cc(CC(=C)C(=O)OCC)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate?
The InChIKey is WPUAZGJHSHLKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-7-14-10-13(9-12(3)16(21)23-8-2)11-19-15(14)20-17(22)24-18(4,5)6/h7,10-11H,1,3,8-9H2,2,4-6H3,(H,19,20,22).
What are the key properties of ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate?
ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-ethenyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methyl]prop-2-enoate is sourced from PubChem (CID 54443463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).