[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate

C13H16N2O7 — CID 8018796

IUPAC[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H16N2O7/c1-8(22-12(16)7-20-2)13(17)14-10-5-4-9(15(18)19)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m0/s1
InChIKeyYVMDJHUACPXTPZ-QMMMGPOBSA-N
MW312.28 g/mol
LogP1.12
Rot. Bonds7

About [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate

[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate (PubChem CID 8018796) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
PubChem CID8018796
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate
SMILESCOCC(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC
InChIInChI=1S/C13H16N2O7/c1-8(22-12(16)7-20-2)13(17)14-10-5-4-9(15(18)19)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m0/s1
InChIKeyYVMDJHUACPXTPZ-QMMMGPOBSA-N
XLogP1.12
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 51.12
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

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 8918480
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-naphthalen-1-ylacetate
CID 7782860
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139860
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676314
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-thiophen-2-ylacetate
CID 7799100
[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] benzoate
CID 17425338
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 7788619
(2R)-N-(2-methoxy-4-nitrophenyl)-2-(4-nitrophenoxy)propanamide
CID 7816909
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 7995141
2-(4-ethoxyphenoxy)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 53267146
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 8708857
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 3-(methoxymethyl)benzoate
CID 9065114

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate?
The IUPAC name of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate (CID 8018796) is [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate.
What is the SMILES notation for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate?
The canonical SMILES for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate is COCC(=O)O[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate?
The InChIKey is YVMDJHUACPXTPZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-8(22-12(16)7-20-2)13(17)14-10-5-4-9(15(18)19)6-11(10)21-3/h4-6,8H,7H2,1-3H3,(H,14,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate?
[(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate has a molecular weight of 312.28 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl] 2-methoxyacetate is sourced from PubChem (CID 8018796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).