[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

C19H17N3O7 — CID 7583024

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17N3O7/c1-11(18(23)21-13-6-4-5-12(7-13)10-20)29-19(24)14-8-16(27-2)17(28-3)9-15(14)22(25)26/h4-9,11H,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyOLYQADAMIPPVRL-NSHDSACASA-N
MW399.36 g/mol
LogP2.67
Rot. Bonds7

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7583024) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7583024
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H17N3O7/c1-11(18(23)21-13-6-4-5-12(7-13)10-20)29-19(24)14-8-16(27-2)17(28-3)9-15(14)22(25)26/h4-9,11H,1-3H3,(H,21,23)/t11-/m0/s1
InChIKeyOLYQADAMIPPVRL-NSHDSACASA-N
XLogP2.67
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(methylamino)-5-nitrobenzoate
CID 7752139
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 2472710
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(dimethylamino)-5-nitrobenzoate
CID 7684711
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361792
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7262293
(2S)-N-(3-cyanophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819136
(2R)-N-(3-cyanophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931796
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 46789981
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate (CID 7583024) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is OLYQADAMIPPVRL-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N3O7/c1-11(18(23)21-13-6-4-5-12(7-13)10-20)29-19(24)14-8-16(27-2)17(28-3)9-15(14)22(25)26/h4-9,11H,1-3H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 399.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7583024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).