[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate

C19H19ClN2O5 — CID 2602567

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19ClN2O5/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)27-19(24)15-9-14(20)5-6-16(15)22(25)26/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyUEKBQNJJYOCGMA-CYBMUJFWSA-N
MW390.82 g/mol
LogP4.36
Rot. Bonds5

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate (PubChem CID 2602567) has the molecular formula C19H19ClN2O5 and a molecular weight of 390.82 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
PubChem CID2602567
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H19ClN2O5/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)27-19(24)15-9-14(20)5-6-16(15)22(25)26/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyUEKBQNJJYOCGMA-CYBMUJFWSA-N
XLogP4.36
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.82
LogP ≤ 54.36
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

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602552
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787396
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 4780915
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796768
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7825094

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate (CID 2602567) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate?
The InChIKey is UEKBQNJJYOCGMA-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClN2O5/c1-10-7-11(2)17(12(3)8-10)21-18(23)13(4)27-19(24)15-9-14(20)5-6-16(15)22(25)26/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate has a molecular weight of 390.82 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2602567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).