[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

C19H19ClN2O5 — CID 7133424

IUPAC[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(2)18(13-6-8-14(20)9-7-13)19(24)27-11-17(23)21-15-4-3-5-16(10-15)22(25)26/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyQVGUNAUNKPLBBK-GOSISDBHSA-N
MW390.82 g/mol
LogP4.17
Rot. Bonds7

About [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate

[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 7133424) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID7133424
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClN2O5/c1-12(2)18(13-6-8-14(20)9-7-13)19(24)27-11-17(23)21-15-4-3-5-16(10-15)22(25)26/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m1/s1
InChIKeyQVGUNAUNKPLBBK-GOSISDBHSA-N
XLogP4.17
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.17
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-(4-nitroanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133437
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862700
[2-(3-cyanoanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133370
[2-(3-nitroanilino)-2-oxoethyl] 2-ethylbutanoate
CID 2358702
[2-(3-nitroanilino)-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598010
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133431
[2-(3-nitroanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 2466637
[2-(3-nitroanilino)-2-oxoethyl] 2-(2,4-dichlorophenyl)acetate
CID 2554390
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-benzamido-3-methylbutanoate
CID 2583004
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
3-(4-chlorophenyl)-3-(methanesulfonamido)-N-(3-nitrophenyl)propanamide
CID 133255321

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate (CID 7133424) is [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCC(=O)Nc1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is QVGUNAUNKPLBBK-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-12(2)18(13-6-8-14(20)9-7-13)19(24)27-11-17(23)21-15-4-3-5-16(10-15)22(25)26/h3-10,12,18H,11H2,1-2H3,(H,21,23)/t18-/m1/s1.
What are the key properties of [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate?
[2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 390.82 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitroanilino)-2-oxoethyl] (2R)-2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 7133424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).