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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Related Compounds

N-[4-[(3aR,6aS)-2-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167884693
N-[4-[6-(2-hydroxyethyl)-2,2-dimethylmorpholine-4-carbonyl]phenyl]-N-methylprop-2-enamide
CID 167918351
N-[1-[4-[methyl(prop-2-enoyl)amino]benzoyl]piperidin-4-yl]morpholine-4-carboxamide
CID 166413444
N-methyl-N-[4-[4-(4-methylpentanoyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166413857
N-[4-[3-(hydroxymethyl)-8-oxa-2-azaspiro[4.5]decane-2-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166414247
N-methyl-N-[4-[4-(4-methyl-2-oxo-1,3-oxazolidin-4-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166414228
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474
N-[4-[3-(difluoromethoxy)piperidine-1-carbonyl]phenyl]-N-methylprop-2-enamide
CID 166413995
N-[4-(4-ethyl-2,2-dimethyl-3-oxopiperazine-1-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413553
N-methyl-N-[4-(spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclobutane]-1-carbonyl)phenyl]prop-2-enamide
CID 166416080
N-(3,6-dihydro-2H-pyran-5-ylmethyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166414212
methyl 4-(7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane-2-carbonyl)benzoate
CID 71789547

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).