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

C19H19ClN2O5 — CID 2631286

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)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(22(25)26)5-6-16(15)20/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyZSHXMTZPFRPBAH-CYBMUJFWSA-N
MW390.82 g/mol
LogP4.36
Rot. Bonds5

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

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate (PubChem CID 2631286) 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] 2-chloro-5-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
PubChem CID2631286
Molecular FormulaC19H19ClN2O5
Molecular Weight390.82 g/mol
Exact Mass390.10
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)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(22(25)26)5-6-16(15)20/h5-9,13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyZSHXMTZPFRPBAH-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

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 5-chloro-2-nitrobenzoate
CID 2602567
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 9414718
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631195
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570271
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 46629733
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
CID 42970020
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7931851
[(2R)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7813631
[(2R)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523746
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752059

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate (CID 2631286) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate?
The InChIKey is ZSHXMTZPFRPBAH-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(22(25)26)5-6-16(15)20/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] 2-chloro-5-nitrobenzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-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] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 2631286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).