[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

C20H24N2O7 — CID 8738589

IUPAC[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O7/c1-11(19(24)21-16-7-6-15(28-2)10-17(16)22(26)27)29-20(25)14-8-12-4-3-5-13(9-14)18(12)23/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,21,24)/t11-,12-,13+,14?/m1/s1
InChIKeyQECIVEAHCNDFPF-HABKJSAYSA-N
MW404.42 g/mol
LogP2.87
Rot. Bonds6

About [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate

[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 8738589) has the molecular formula C20H24N2O7 and a molecular weight of 404.42 g/mol. Its IUPAC name is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
PubChem CID8738589
Molecular FormulaC20H24N2O7
Molecular Weight404.42 g/mol
Exact Mass404.16
IUPAC Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c([N+](=O)[O-])c1
InChIInChI=1S/C20H24N2O7/c1-11(19(24)21-16-7-6-15(28-2)10-17(16)22(26)27)29-20(25)14-8-12-4-3-5-13(9-14)18(12)23/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,21,24)/t11-,12-,13+,14?/m1/s1
InChIKeyQECIVEAHCNDFPF-HABKJSAYSA-N
XLogP2.87
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.87
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-methoxyanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187116
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 27359764
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8738621
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (1S,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 98230589
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187004
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 8999476
2-(azepan-1-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 46630887
[1-oxo-1-(4-phenoxyanilino)propan-2-yl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 42967549
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187144
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate
CID 8947098

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate (CID 8738589) is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is COc1ccc(NC(=O)[C@@H](C)OC(=O)C2C[C@H]3CCC[C@@H](C2)C3=O)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QECIVEAHCNDFPF-HABKJSAYSA-N. The full InChI is InChI=1S/C20H24N2O7/c1-11(19(24)21-16-7-6-15(28-2)10-17(16)22(26)27)29-20(25)14-8-12-4-3-5-13(9-14)18(12)23/h6-7,10-14H,3-5,8-9H2,1-2H3,(H,21,24)/t11-,12-,13+,14?/m1/s1.
What are the key properties of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate?
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 8738589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).