methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate

C19H20N2O5 — CID 166413739

IUPACmethyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(C=C(C(=O)OC)CO3)C2)cc1
InChIInChI=1S/C19H20N2O5/c1-4-16(22)20(2)15-7-5-13(6-8-15)17(23)21-11-19(12-21)9-14(10-26-19)18(24)25-3/h4-9H,1,10-12H2,2-3H3
InChIKeyBMRXBLLUUSISGK-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.16
Rot. Bonds4

About methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate

methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate (PubChem CID 166413739) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate
PubChem CID166413739
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate
SMILESC=CC(=O)N(C)c1ccc(C(=O)N2CC3(C=C(C(=O)OC)CO3)C2)cc1
InChIInChI=1S/C19H20N2O5/c1-4-16(22)20(2)15-7-5-13(6-8-15)17(23)21-11-19(12-21)9-14(10-26-19)18(24)25-3/h4-9H,1,10-12H2,2-3H3
InChIKeyBMRXBLLUUSISGK-UHFFFAOYSA-N
XLogP1.16
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
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 methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate?
The IUPAC name of methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate (CID 166413739) is methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate.
What is the SMILES notation for methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate?
The canonical SMILES for methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate is C=CC(=O)N(C)c1ccc(C(=O)N2CC3(C=C(C(=O)OC)CO3)C2)cc1.
What is the InChIKey of methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate?
The InChIKey is BMRXBLLUUSISGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-4-16(22)20(2)15-7-5-13(6-8-15)17(23)21-11-19(12-21)9-14(10-26-19)18(24)25-3/h4-9H,1,10-12H2,2-3H3.
What are the key properties of methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate?
methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate has a molecular weight of 356.38 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[methyl(prop-2-enoyl)amino]benzoyl]-5-oxa-2-azaspiro[3.4]oct-7-ene-7-carboxylate is sourced from PubChem (CID 166413739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).