[(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

C20H25NO5 — CID 8949039

IUPAC[(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
SMILESC=CCNC(=O)[C@H](C)OC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2
InChIInChI=1S/C20H25NO5/c1-5-9-21-20(23)14(4)26-19(22)8-7-15-11-18-16(10-13(3)25-18)12-17(15)24-6-2/h5,7-8,11-14H,1,6,9-10H2,2-4H3,(H,21,23)/b8-7+/t13-,14-/m0/s1
InChIKeyPKKHBOCINQGKON-SWICKSTGSA-N
MW359.42 g/mol
LogP2.66
Rot. Bonds8

About [(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

[(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 (PubChem CID 8949039) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID8949039
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name[(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
SMILESC=CCNC(=O)[C@H](C)OC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2
InChIInChI=1S/C20H25NO5/c1-5-9-21-20(23)14(4)26-19(22)8-7-15-11-18-16(10-13(3)25-18)12-17(15)24-6-2/h5,7-8,11-14H,1,6,9-10H2,2-4H3,(H,21,23)/b8-7+/t13-,14-/m0/s1
InChIKeyPKKHBOCINQGKON-SWICKSTGSA-N
XLogP2.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977048
[(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
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977026
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7976914
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
[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-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977010
[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-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(prop-2-enylamino)acetic acid
CID 62353082
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCNC(=O)[C@H](C)OC(=O)/C=C/c1cc2c(cc1OCC)C[C@H](C)O2.
What is the InChIKey of [(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?
The InChIKey is PKKHBOCINQGKON-SWICKSTGSA-N. The full InChI is InChI=1S/C20H25NO5/c1-5-9-21-20(23)14(4)26-19(22)8-7-15-11-18-16(10-13(3)25-18)12-17(15)24-6-2/h5,7-8,11-14H,1,6,9-10H2,2-4H3,(H,21,23)/b8-7+/t13-,14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 359.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 8949039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).