[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

C20H22N2O5 — CID 7266186

IUPAC[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cc(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O5/c1-13-9-17(18(22(25)26)10-14(13)2)21-19(23)12-27-20(24)11-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeySHOPPMPDBUSSBC-OAHLLOKOSA-N
MW370.41 g/mol
LogP3.89
Rot. Bonds7

About [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7266186) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7266186
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESCc1cc(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C20H22N2O5/c1-13-9-17(18(22(25)26)10-14(13)2)21-19(23)12-27-20(24)11-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m1/s1
InChIKeySHOPPMPDBUSSBC-OAHLLOKOSA-N
XLogP3.89
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8924023
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842445
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266073
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7804021
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 2-(4-propanoylphenoxy)acetate
CID 9326953
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7773052
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935

Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7266186) is [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is Cc1cc(NC(=O)COC(=O)C[C@@H](C)c2ccccc2)c([N+](=O)[O-])cc1C.
What is the InChIKey of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is SHOPPMPDBUSSBC-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-9-17(18(22(25)26)10-14(13)2)21-19(23)12-27-20(24)11-15(3)16-7-5-4-6-8-16/h4-10,15H,11-12H2,1-3H3,(H,21,23)/t15-/m1/s1.
What are the key properties of [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 370.41 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7266186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).