ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate

C20H19NO5 — CID 134956496

IUPACethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
SMILESC=C[C@@H](c1ccccc1[N+](=O)[O-])[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-3-15(16-12-8-9-13-17(16)21(24)25)18(20(23)26-4-2)19(22)14-10-6-5-7-11-14/h3,5-13,15,18H,1,4H2,2H3/t15-,18+/m0/s1
InChIKeyAGWMTMWPMLMEOT-MAUKXSAKSA-N
MW353.37 g/mol
LogP3.93
Rot. Bonds8

About ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate

ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate (PubChem CID 134956496) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
PubChem CID134956496
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Nameethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate
SMILESC=C[C@@H](c1ccccc1[N+](=O)[O-])[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C20H19NO5/c1-3-15(16-12-8-9-13-17(16)21(24)25)18(20(23)26-4-2)19(22)14-10-6-5-7-11-14/h3,5-13,15,18H,1,4H2,2H3/t15-,18+/m0/s1
InChIKeyAGWMTMWPMLMEOT-MAUKXSAKSA-N
XLogP3.93
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
ethyl 2-benzoyl-3-methylpent-4-enoate
CID 11447973
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 3-(4-bromophenyl)-2-(2-nitrophenyl)-3-oxopropanoate
CID 89447303
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate?
The IUPAC name of ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate (CID 134956496) is ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate.
What is the SMILES notation for ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate?
The canonical SMILES for ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate is C=C[C@@H](c1ccccc1[N+](=O)[O-])[C@@H](C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate?
The InChIKey is AGWMTMWPMLMEOT-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H19NO5/c1-3-15(16-12-8-9-13-17(16)21(24)25)18(20(23)26-4-2)19(22)14-10-6-5-7-11-14/h3,5-13,15,18H,1,4H2,2H3/t15-,18+/m0/s1.
What are the key properties of ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate?
ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-benzoyl-3-(2-nitrophenyl)pent-4-enoate is sourced from PubChem (CID 134956496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).