ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate

C15H21NO4 — CID 102216457

IUPACethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)[C@](C)(CC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-15(3,14(17)20-5-2)13(11-16(18)19)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3/t13-,15-/m1/s1
InChIKeyWQKXABTUMUWVCX-UKRRQHHQSA-N
MW279.34 g/mol
LogP3.03
Rot. Bonds7

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

ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate (PubChem CID 102216457) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
PubChem CID102216457
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate
SMILESCCOC(=O)[C@](C)(CC)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C15H21NO4/c1-4-15(3,14(17)20-5-2)13(11-16(18)19)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3/t13-,15-/m1/s1
InChIKeyWQKXABTUMUWVCX-UKRRQHHQSA-N
XLogP3.03
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836
dimethyl 2-methyl-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101350420
ethyl 2-methyl-2-nitro-3,3-diphenylpropanoate
CID 132609228
diethyl 2-[(4-fluorophenyl)methylideneamino]-2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 102577766
(NZ,R)-N-[(2S,3S)-2-ethyl-2-methyl-4-nitro-1,3-diphenylbutylidene]-2-methylpropane-2-sulfinamide
CID 166441535
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl (2S)-2-nitro-2-phenylpropanoate
CID 129363800
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
diethyl 2-acetamido-2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 102142119
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
diethyl 2-acetamido-2-(1-naphthalen-2-yl-2-nitroethyl)propanedioate
CID 102142123

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate?
The IUPAC name of ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate (CID 102216457) is ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate.
What is the SMILES notation for ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate?
The canonical SMILES for ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate is CCOC(=O)[C@](C)(CC)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate?
The InChIKey is WQKXABTUMUWVCX-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-15(3,14(17)20-5-2)13(11-16(18)19)12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3/t13-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate?
ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate has a molecular weight of 279.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-ethyl-2-methyl-4-nitro-3-phenylbutanoate is sourced from PubChem (CID 102216457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).