ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate

C19H19NO5 — CID 102309778

IUPACethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-25-19(22)17(18(21)15-11-7-4-8-12-15)16(13-20(23)24)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m0/s1
InChIKeyHEHYLYJDYOEQSS-IRXDYDNUSA-N
MW341.36 g/mol
LogP3.11
Rot. Bonds8

About ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate

ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate (PubChem CID 102309778) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
PubChem CID102309778
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Nameethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H19NO5/c1-2-25-19(22)17(18(21)15-11-7-4-8-12-15)16(13-20(23)24)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m0/s1
InChIKeyHEHYLYJDYOEQSS-IRXDYDNUSA-N
XLogP3.11
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
diethyl 2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]propanedioate
CID 101443052
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
CID 139256375
ethyl 2-acetyl-3-(2-methoxyphenyl)-4-nitrobutanoate
CID 25228165
2-[1-(2-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 66625024
ethyl 3-(1H-indol-6-yl)-2-(4-methoxybenzoyl)-4-nitrobutanoate
CID 10501715
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
diethyl 2-[1-(2-fluorophenyl)-2-nitroethyl]propanedioate
CID 102106130
diethyl 2-(1,2-diphenylethyl)propanedioate
CID 14047005

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate?
The IUPAC name of ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate (CID 102309778) is ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate.
What is the SMILES notation for ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate?
The canonical SMILES for ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate is CCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate?
The InChIKey is HEHYLYJDYOEQSS-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H19NO5/c1-2-25-19(22)17(18(21)15-11-7-4-8-12-15)16(13-20(23)24)14-9-5-3-6-10-14/h3-12,16-17H,2,13H2,1H3/t16-,17-/m0/s1.
What are the key properties of ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate?
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate has a molecular weight of 341.36 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate is sourced from PubChem (CID 102309778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).