[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate

C19H19N3O6 — CID 7602121

IUPAC[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c20-15-7-6-14(12-16(15)22(25)26)19(24)28-17(13-4-2-1-3-5-13)18(23)21-8-10-27-11-9-21/h1-7,12,17H,8-11,20H2/t17-/m1/s1
InChIKeyBBFLLIVPSSXXKH-QGZVFWFLSA-N
MW385.38 g/mol
LogP1.93
Rot. Bonds5

About [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (PubChem CID 7602121) has the molecular formula C19H19N3O6 and a molecular weight of 385.38 g/mol. Its IUPAC name is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.

Molecular Properties

Compound Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
PubChem CID7602121
Molecular FormulaC19H19N3O6
Molecular Weight385.38 g/mol
Exact Mass385.13
IUPAC Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
SMILESNc1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O6/c20-15-7-6-14(12-16(15)22(25)26)19(24)28-17(13-4-2-1-3-5-13)18(23)21-8-10-27-11-9-21/h1-7,12,17H,8-11,20H2/t17-/m1/s1
InChIKeyBBFLLIVPSSXXKH-QGZVFWFLSA-N
XLogP1.93
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7602785
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-cyanobenzoate
CID 18199101
[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 4038546
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
(2R)-2-(3-methyl-4-nitrophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 8514682
4-amino-N-(2-morpholin-4-yl-2-phenylethyl)-3-nitrobenzamide
CID 46578636
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-(methoxymethyl)benzoate
CID 18199494
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 43031541
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 43012393
[(1R)-2-oxo-1-phenyl-2-piperidin-1-ylethyl] 4-aminobenzoate
CID 7602095

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate (CID 7602121) is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate.
What is the SMILES notation for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The canonical SMILES for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is Nc1ccc(C(=O)O[C@@H](C(=O)N2CCOCC2)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
The InChIKey is BBFLLIVPSSXXKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O6/c20-15-7-6-14(12-16(15)22(25)26)19(24)28-17(13-4-2-1-3-5-13)18(23)21-8-10-27-11-9-21/h1-7,12,17H,8-11,20H2/t17-/m1/s1.
What are the key properties of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate?
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate has a molecular weight of 385.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate is sourced from PubChem (CID 7602121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).