[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

C18H17ClN2O5 — CID 7709544

IUPAC[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17ClN2O5/c1-10-4-6-14(19)9-15(10)20-17(22)12(3)26-18(23)13-5-7-16(21(24)25)11(2)8-13/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyZROLNILTHZNIFM-LBPRGKRZSA-N
MW376.80 g/mol
LogP4.05
Rot. Bonds5

About [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate

[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (PubChem CID 7709544) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
PubChem CID7709544
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C18H17ClN2O5/c1-10-4-6-14(19)9-15(10)20-17(22)12(3)26-18(23)13-5-7-16(21(24)25)11(2)8-13/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyZROLNILTHZNIFM-LBPRGKRZSA-N
XLogP4.05
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 54.05
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

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8629846
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 2630205
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759697
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 7473790
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-phenylbenzoate
CID 7709757
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630084
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 8630088

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The IUPAC name of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate (CID 7709544) is [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is Cc1ccc(Cl)cc1NC(=O)[C@H](C)OC(=O)c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
The InChIKey is ZROLNILTHZNIFM-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c1-10-4-6-14(19)9-15(10)20-17(22)12(3)26-18(23)13-5-7-16(21(24)25)11(2)8-13/h4-9,12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate?
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 7709544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).