[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C19H23NO7 — CID 7977010

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C19H23NO7/c1-4-24-15-10-14-8-12(3)27-16(14)9-13(15)6-7-18(22)26-11-17(21)20-19(23)25-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,21,23)/b7-6+/t12-/m1/s1
InChIKeyRJCCOJXCAAUKCV-NNNHXZLVSA-N
MW377.39 g/mol
LogP2.24
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7977010) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
PubChem CID7977010
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C19H23NO7/c1-4-24-15-10-14-8-12(3)27-16(14)9-13(15)6-7-18(22)26-11-17(21)20-19(23)25-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,21,23)/b7-6+/t12-/m1/s1
InChIKeyRJCCOJXCAAUKCV-NNNHXZLVSA-N
XLogP2.24
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977128
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7976914
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7976962
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567057
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8639942
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8567071
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949039
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 8949095
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 7977010) is [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOC(=O)NC(=O)COC(=O)/C=C/c1cc2c(cc1OCC)C[C@@H](C)O2.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is RJCCOJXCAAUKCV-NNNHXZLVSA-N. The full InChI is InChI=1S/C19H23NO7/c1-4-24-15-10-14-8-12(3)27-16(14)9-13(15)6-7-18(22)26-11-17(21)20-19(23)25-5-2/h6-7,9-10,12H,4-5,8,11H2,1-3H3,(H,20,21,23)/b7-6+/t12-/m1/s1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
[2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 377.39 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7977010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).