dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate

C17H19NO8 — CID 26975254

IUPACdimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
SMILESCOC(=O)[C@@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C17H19NO8/c1-9(19)13(16(21)25-3)15(14(10(2)20)17(22)26-4)11-6-5-7-12(8-11)18(23)24/h5-8,13-15H,1-4H3/t13-,14+,15?
InChIKeyNRZGJFOHXKPBOS-YIONKMFJSA-N
MW365.34 g/mol
LogP1.43
Rot. Bonds8

About dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate

dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate (PubChem CID 26975254) has the molecular formula C17H19NO8 and a molecular weight of 365.34 g/mol. Its IUPAC name is dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate.

Molecular Properties

Compound Namedimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
PubChem CID26975254
Molecular FormulaC17H19NO8
Molecular Weight365.34 g/mol
Exact Mass365.11
IUPAC Namedimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
SMILESCOC(=O)[C@@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@@H](C(C)=O)C(=O)OC
InChIInChI=1S/C17H19NO8/c1-9(19)13(16(21)25-3)15(14(10(2)20)17(22)26-4)11-6-5-7-12(8-11)18(23)24/h5-8,13-15H,1-4H3/t13-,14+,15?
InChIKeyNRZGJFOHXKPBOS-YIONKMFJSA-N
XLogP1.43
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

dipropan-2-yl (2R,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate
CID 40532087
3-[amino-(3-nitrophenyl)methyl]pentane-2,4-dione
CID 10444783
methyl 2-(methylamino)-2-(3-nitrophenyl)acetate
CID 54068109
methyl 2-(3-nitrophenyl)but-3-enoate
CID 141412329
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
methyl (2R,3R,4S)-2-acetyl-4-nitro-3,4-diphenylbutanoate
CID 51410984
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
methyl 2-(3-nitrophenyl)pent-4-ynoate
CID 10059859
2-(3-nitrophenyl)-3-oxobutanal
CID 91197113
methyl 2-(3-hydroxyazetidin-1-yl)-2-(3-nitrophenyl)acetate
CID 166080080
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
methyl (E)-2-(3-nitrophenyl)-3-oxo-5-phenylpent-4-enoate
CID 70633561

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The IUPAC name of dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate (CID 26975254) is dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate.
What is the SMILES notation for dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The canonical SMILES for dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate is COC(=O)[C@@H](C(C)=O)C(c1cccc([N+](=O)[O-])c1)[C@@H](C(C)=O)C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
The InChIKey is NRZGJFOHXKPBOS-YIONKMFJSA-N. The full InChI is InChI=1S/C17H19NO8/c1-9(19)13(16(21)25-3)15(14(10(2)20)17(22)26-4)11-6-5-7-12(8-11)18(23)24/h5-8,13-15H,1-4H3/t13-,14+,15?.
What are the key properties of dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate?
dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate has a molecular weight of 365.34 g/mol, XLogP of 1.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-2,4-diacetyl-3-(3-nitrophenyl)pentanedioate is sourced from PubChem (CID 26975254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).