[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C20H19N3O8 — CID 55379956

IUPAC[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H19N3O8/c1-12(19(25)21-14-11-13(23(27)28)7-8-16(14)29-2)30-18(24)9-10-22-15-5-3-4-6-17(15)31-20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)
InChIKeyLIOCGYDKIFDFEI-UHFFFAOYSA-N
MW429.39 g/mol
LogP2.47
Rot. Bonds8

About [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55379956) has the molecular formula C20H19N3O8 and a molecular weight of 429.39 g/mol. Its IUPAC name is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55379956
Molecular FormulaC20H19N3O8
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCn1c(=O)oc2ccccc21
InChIInChI=1S/C20H19N3O8/c1-12(19(25)21-14-11-13(23(27)28)7-8-16(14)29-2)30-18(24)9-10-22-15-5-3-4-6-17(15)31-20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,25)
InChIKeyLIOCGYDKIFDFEI-UHFFFAOYSA-N
XLogP2.47
TPSA142.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Launch Full Analysis

Related Compounds

[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383541
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383528
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727538
N-(2-methoxy-5-nitrophenyl)-3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanamide
CID 4286051
[(2S)-1-[2-[(2R)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727671
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727796
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727649
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)acetate
CID 8661210
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383560

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55379956) is [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is COc1ccc([N+](=O)[O-])cc1NC(=O)C(C)OC(=O)CCn1c(=O)oc2ccccc21.
What is the InChIKey of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is LIOCGYDKIFDFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O8/c1-12(19(25)21-14-11-13(23(27)28)7-8-16(14)29-2)30-18(24)9-10-22-15-5-3-4-6-17(15)31-20(22)26/h3-8,11-12H,9-10H2,1-2H3,(H,21,25).
What are the key properties of [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 429.39 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55379956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).