[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

C17H16N2O7 — CID 33273777

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7/c1-9-8-14(20)25-10(2)15(9)17(22)26-11(3)16(21)18-12-6-4-5-7-13(12)19(23)24/h4-8,11H,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYYADJULUKJBLHY-NSHDSACASA-N
MW360.32 g/mol
LogP2.35
Rot. Bonds5

About [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (PubChem CID 33273777) has the molecular formula C17H16N2O7 and a molecular weight of 360.32 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
PubChem CID33273777
Molecular FormulaC17H16N2O7
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
SMILESCc1cc(=O)oc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O7/c1-9-8-14(20)25-10(2)15(9)17(22)26-11(3)16(21)18-12-6-4-5-7-13(12)19(23)24/h4-8,11H,1-3H3,(H,18,21)/t11-/m0/s1
InChIKeyYYADJULUKJBLHY-NSHDSACASA-N
XLogP2.35
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 33273655
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[1-(tert-butylamino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 42925689
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820178
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7789483
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612386
2-O-ethyl 4-O-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278704
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate (CID 33273777) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is Cc1cc(=O)oc(C)c1C(=O)O[C@@H](C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
The InChIKey is YYADJULUKJBLHY-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O7/c1-9-8-14(20)25-10(2)15(9)17(22)26-11(3)16(21)18-12-6-4-5-7-13(12)19(23)24/h4-8,11H,1-3H3,(H,18,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate has a molecular weight of 360.32 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 33273777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).