[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C21H25NO4 — CID 7852434

IUPAC[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)13-17-6-8-18(9-7-17)16(3)22-20(23)14-26-21(24)11-10-19-5-4-12-25-19/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/b11-10+/t16-/m1/s1
InChIKeyJHAAARNALVLANU-SIFUEBAJSA-N
MW355.43 g/mol
LogP3.91
Rot. Bonds8

About [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852434) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852434
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccco2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)13-17-6-8-18(9-7-17)16(3)22-20(23)14-26-21(24)11-10-19-5-4-12-25-19/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/b11-10+/t16-/m1/s1
InChIKeyJHAAARNALVLANU-SIFUEBAJSA-N
XLogP3.91
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(furan-2-yl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]prop-2-enamide
CID 7936596
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9010213
[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-[[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860644
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852138
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7793056
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7868659
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3490448
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852434) is [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)/C=C/c2ccco2)cc1.
What is the InChIKey of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is JHAAARNALVLANU-SIFUEBAJSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)13-17-6-8-18(9-7-17)16(3)22-20(23)14-26-21(24)11-10-19-5-4-12-25-19/h4-12,15-16H,13-14H2,1-3H3,(H,22,23)/b11-10+/t16-/m1/s1.
What are the key properties of [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 355.43 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).