[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H18ClN3O6 — CID 8510728

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C18H18ClN3O6/c1-9-7-10(2)20-16(19)15(9)18(24)28-11(3)17(23)21-13-8-12(22(25)26)5-6-14(13)27-4/h5-8,11H,1-4H3,(H,21,23)/t11-/m0/s1
InChIKeyBUKISADBVREHSX-NSHDSACASA-N
MW407.81 g/mol
LogP3.45
Rot. Bonds6

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510728) has the molecular formula C18H18ClN3O6 and a molecular weight of 407.81 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510728
Molecular FormulaC18H18ClN3O6
Molecular Weight407.81 g/mol
Exact Mass407.09
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c(C)cc(C)nc1Cl
InChIInChI=1S/C18H18ClN3O6/c1-9-7-10(2)20-16(19)15(9)18(24)28-11(3)17(23)21-13-8-12(22(25)26)5-6-14(13)27-4/h5-8,11H,1-4H3,(H,21,23)/t11-/m0/s1
InChIKeyBUKISADBVREHSX-NSHDSACASA-N
XLogP3.45
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3630561
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,6-difluorobenzoate
CID 2515081
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954464
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2591165
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862773
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8814101
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 92510401
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 40786634
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 7-methyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 46795426
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8702405

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510728) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)OC(=O)c1c(C)cc(C)nc1Cl.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is BUKISADBVREHSX-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClN3O6/c1-9-7-10(2)20-16(19)15(9)18(24)28-11(3)17(23)21-13-8-12(22(25)26)5-6-14(13)27-4/h5-8,11H,1-4H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 407.81 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).