ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate

C17H20BrNO5 — CID 3111053

IUPACethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C(=O)OCC)C(OC(=O)CCBr)c1ccccc1
InChIInChI=1S/C17H20BrNO5/c1-3-13(20)19-15(17(22)23-4-2)16(24-14(21)10-11-18)12-8-6-5-7-9-12/h3,5-9,15-16H,1,4,10-11H2,2H3,(H,19,20)
InChIKeyYDOGTQXEDWPXAI-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.29
Rot. Bonds9

About ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate

ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate (PubChem CID 3111053) has the molecular formula C17H20BrNO5 and a molecular weight of 398.25 g/mol. Its IUPAC name is ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
PubChem CID3111053
Molecular FormulaC17H20BrNO5
Molecular Weight398.25 g/mol
Exact Mass397.05
IUPAC Nameethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate
SMILESC=CC(=O)NC(C(=O)OCC)C(OC(=O)CCBr)c1ccccc1
InChIInChI=1S/C17H20BrNO5/c1-3-13(20)19-15(17(22)23-4-2)16(24-14(21)10-11-18)12-8-6-5-7-9-12/h3,5-9,15-16H,1,4,10-11H2,2H3,(H,19,20)
InChIKeyYDOGTQXEDWPXAI-UHFFFAOYSA-N
XLogP2.29
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S)-3-ethoxy-3-oxo-1-phenyl-2-[(2-phenylacetyl)amino]propyl] tetradecanoate
CID 11353182
ethyl 3-phenyl-3-(2-phenylacetyl)oxy-2-(tetradecanoylamino)propanoate
CID 3115798
ethyl 2-[(2,2-dichloroacetyl)amino]-3-(2,2-dichloroacetyl)oxy-3-phenylpropanoate
CID 3111052
[1-ethoxy-3-[2-(9H-fluoren-9-yl)acetyl]oxy-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 171983390
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) decanoate
CID 3738420
(2-amino-3-ethoxy-3-oxo-1-phenylpropyl) dodecanoate
CID 3746412
[(1S,2R)-2-amino-3-ethoxy-3-oxo-1-phenylpropyl] octanoate;hydrochloride
CID 52993339
ethyl (2R)-2-[(R)-4-acetamidobutanoyloxy(phenyl)methyl]butanoate
CID 95631589
[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate
CID 3111047
ethyl (2S)-2-[(1S)-2-ethoxy-2-oxo-1-phenylethoxy]-2-phenylacetate
CID 129391195
benzene;N-(1-hydroxybutyl)prop-2-enamide;phenol
CID 174886545
ethyl (2S,3S)-2-(cyclopentylamino)-3-methoxy-3-phenylpropanoate
CID 71740166

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate?
The IUPAC name of ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate (CID 3111053) is ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate.
What is the SMILES notation for ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate?
The canonical SMILES for ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate is C=CC(=O)NC(C(=O)OCC)C(OC(=O)CCBr)c1ccccc1.
What is the InChIKey of ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate?
The InChIKey is YDOGTQXEDWPXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO5/c1-3-13(20)19-15(17(22)23-4-2)16(24-14(21)10-11-18)12-8-6-5-7-9-12/h3,5-9,15-16H,1,4,10-11H2,2H3,(H,19,20).
What are the key properties of ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate?
ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate has a molecular weight of 398.25 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-bromopropanoyloxy)-3-phenyl-2-(prop-2-enoylamino)propanoate is sourced from PubChem (CID 3111053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).