[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C21H29NO5 — CID 7976962

IUPAC[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOc1cc2c(cc1/C=C/C(=O)OCC(=O)NC(CC)CC)O[C@H](C)C2
InChIInChI=1S/C21H29NO5/c1-5-17(6-2)22-20(23)13-26-21(24)9-8-15-11-19-16(10-14(4)27-19)12-18(15)25-7-3/h8-9,11-12,14,17H,5-7,10,13H2,1-4H3,(H,22,23)/b9-8+/t14-/m1/s1
InChIKeyFOLBGCJIDYBOHB-MYSGNRETSA-N
MW375.47 g/mol
LogP3.27
Rot. Bonds9

About [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7976962) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
PubChem CID7976962
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOc1cc2c(cc1/C=C/C(=O)OCC(=O)NC(CC)CC)O[C@H](C)C2
InChIInChI=1S/C21H29NO5/c1-5-17(6-2)22-20(23)13-26-21(24)9-8-15-11-19-16(10-14(4)27-19)12-18(15)25-7-3/h8-9,11-12,14,17H,5-7,10,13H2,1-4H3,(H,22,23)/b9-8+/t14-/m1/s1
InChIKeyFOLBGCJIDYBOHB-MYSGNRETSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.27
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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Related Compounds

[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-(ethoxycarbonylamino)-2-oxoethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977010
[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-oxo-2-(propylcarbamoylamino)ethyl] (E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7977128
[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-ethylprop-2-enamide
CID 75266200
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
[(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
(E)-N-(2-amino-2-oxo-1-phenylethyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 134026825
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
[(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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of [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) is [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOc1cc2c(cc1/C=C/C(=O)OCC(=O)NC(CC)CC)O[C@H](C)C2.
What is the InChIKey of [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is FOLBGCJIDYBOHB-MYSGNRETSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-17(6-2)22-20(23)13-26-21(24)9-8-15-11-19-16(10-14(4)27-19)12-18(15)25-7-3/h8-9,11-12,14,17H,5-7,10,13H2,1-4H3,(H,22,23)/b9-8+/t14-/m1/s1.
What are the key properties of [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 375.47 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pentan-3-ylamino)ethyl] (E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7976962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).