[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

C18H18BrNO4 — CID 7852138

IUPAC[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-16(13-5-7-14(19)8-6-13)20-17(21)12-24-18(22)10-9-15-4-3-11-23-15/h3-11,16H,2,12H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1
InChIKeyXFPZYIHWHCNBCD-SCOAYWHSSA-N
MW392.25 g/mol
LogP3.87
Rot. Bonds7

About [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate

[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (PubChem CID 7852138) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
PubChem CID7852138
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
SMILESCC[C@H](NC(=O)COC(=O)/C=C/c1ccco1)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrNO4/c1-2-16(13-5-7-14(19)8-6-13)20-17(21)12-24-18(22)10-9-15-4-3-11-23-15/h3-11,16H,2,12H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1
InChIKeyXFPZYIHWHCNBCD-SCOAYWHSSA-N
XLogP3.87
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.87
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

[2-(methylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 4541807
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852434
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 9010200
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852184
[2-(ethylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5151438
[2-(butylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2429932
methyl (2S)-2-[[2-[(E)-3-(furan-2-yl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9010213
[3-[3-(furan-2-yl)prop-2-enoyloxy]-2-oxopropyl] 3-(furan-2-yl)prop-2-enoate
CID 3400070
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3490448
ethyl 5-(4-bromophenyl)-3-[[2-[3-(furan-2-yl)prop-2-enoyloxy]acetyl]amino]thiophene-2-carboxylate
CID 3915508
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2380128

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate (CID 7852138) is [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is CC[C@H](NC(=O)COC(=O)/C=C/c1ccco1)c1ccc(Br)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
The InChIKey is XFPZYIHWHCNBCD-SCOAYWHSSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-2-16(13-5-7-14(19)8-6-13)20-17(21)12-24-18(22)10-9-15-4-3-11-23-15/h3-11,16H,2,12H2,1H3,(H,20,21)/b10-9+/t16-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate?
[2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate has a molecular weight of 392.25 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 7852138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).