[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

C14H16N2O6 — CID 7863163

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1CC1
InChIInChI=1S/C14H16N2O6/c1-8(22-14(18)9-3-4-9)13(17)15-11-7-10(16(19)20)5-6-12(11)21-2/h5-9H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyLBJFGDGWJVQJFB-MRVPVSSYSA-N
MW308.29 g/mol
LogP1.88
Rot. Bonds6

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (PubChem CID 7863163) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
PubChem CID7863163
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1CC1
InChIInChI=1S/C14H16N2O6/c1-8(22-14(18)9-3-4-9)13(17)15-11-7-10(16(19)20)5-6-12(11)21-2/h5-9H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyLBJFGDGWJVQJFB-MRVPVSSYSA-N
XLogP1.88
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 24687066
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 6258795
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
CID 5052866
[(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] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2585873
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510158
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 2587142
[(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] 4-(carbamoylamino)benzoate
CID 2117709
(2S)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564228
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2,4,5-trichlorophenoxy)propanamide
CID 2564232
[(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 [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate (CID 7863163) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)OC(=O)C1CC1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
The InChIKey is LBJFGDGWJVQJFB-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-8(22-14(18)9-3-4-9)13(17)15-11-7-10(16(19)20)5-6-12(11)21-2/h5-9H,3-4H2,1-2H3,(H,15,17)/t8-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate is sourced from PubChem (CID 7863163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).