methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate

C19H19NO5 — CID 51410984

IUPACmethyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](c1ccccc1)[C@@H](c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H19NO5/c1-13(21)16(19(22)25-2)17(14-9-5-3-6-10-14)18(20(23)24)15-11-7-4-8-12-15/h3-12,16-18H,1-2H3/t16-,17-,18+/m0/s1
InChIKeyOCFPZRLAIWRBBF-OKZBNKHCSA-N
MW341.36 g/mol
LogP3.17
Rot. Bonds7

About methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate

methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate (PubChem CID 51410984) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
PubChem CID51410984
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
SMILESCOC(=O)[C@@H](C(C)=O)[C@H](c1ccccc1)[C@@H](c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C19H19NO5/c1-13(21)16(19(22)25-2)17(14-9-5-3-6-10-14)18(20(23)24)15-11-7-4-8-12-15/h3-12,16-18H,1-2H3/t16-,17-,18+/m0/s1
InChIKeyOCFPZRLAIWRBBF-OKZBNKHCSA-N
XLogP3.17
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.17
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

dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 26975254
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
dimethyl 2-[nitrooxy(phenyl)methyl]propanedioate
CID 177494574
methyl 2-acetyl-4-[(R)-(4-methylphenyl)sulfinyl]-5-oxo-3-phenylhexanoate
CID 10092393
dipropan-2-yl 2-(2-nitro-1-phenylpropyl)propanedioate
CID 102374568
[nitro(phenyl)methyl] 2-acetyl-3-methoxybutanoate
CID 175062353
2-amino-3-nitro-3-phenylpropanoic acid
CID 10954802
methyl 2-benzyl-3-oxobutanoate
CID 10679785
diethyl 2-methylidene-3-[nitro(phenyl)methyl]butanedioate
CID 101497480
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate?
The IUPAC name of methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate (CID 51410984) is methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate.
What is the SMILES notation for methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate?
The canonical SMILES for methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate is COC(=O)[C@@H](C(C)=O)[C@H](c1ccccc1)[C@@H](c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate?
The InChIKey is OCFPZRLAIWRBBF-OKZBNKHCSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(21)16(19(22)25-2)17(14-9-5-3-6-10-14)18(20(23)24)15-11-7-4-8-12-15/h3-12,16-18H,1-2H3/t16-,17-,18+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate?
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate has a molecular weight of 341.36 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate is sourced from PubChem (CID 51410984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).