[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

C17H20N2O6 — CID 8999476

IUPAC[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2C=CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O6/c1-11(25-16(20)9-12-5-3-4-6-12)17(21)18-14-8-7-13(24-2)10-15(14)19(22)23/h3,5,7-8,10-12H,4,6,9H2,1-2H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyMGFMXHJEJCDIKH-NEPJUHHUSA-N
MW348.36 g/mol
LogP2.83
Rot. Bonds7

About [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate

[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (PubChem CID 8999476) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
PubChem CID8999476
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2C=CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O6/c1-11(25-16(20)9-12-5-3-4-6-12)17(21)18-14-8-7-13(24-2)10-15(14)19(22)23/h3,5,7-8,10-12H,4,6,9H2,1-2H3,(H,18,21)/t11-,12+/m1/s1
InChIKeyMGFMXHJEJCDIKH-NEPJUHHUSA-N
XLogP2.83
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9066003
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 8999485
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065612
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999472
[(2R)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999571
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999464
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(2,4,5-trichlorophenoxy)acetate
CID 55417011
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738589
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate (CID 8999476) is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The canonical SMILES for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is COc1ccc(NC(=O)[C@@H](C)OC(=O)C[C@H]2C=CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
The InChIKey is MGFMXHJEJCDIKH-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-11(25-16(20)9-12-5-3-4-6-12)17(21)18-14-8-7-13(24-2)10-15(14)19(22)23/h3,5,7-8,10-12H,4,6,9H2,1-2H3,(H,18,21)/t11-,12+/m1/s1.
What are the key properties of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate?
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate has a molecular weight of 348.36 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 8999476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).