[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate

C25H23N3O6 — CID 33130448

IUPAC[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O6/c29-24(26-19-9-5-2-6-10-19)23(18-7-3-1-4-8-18)34-25(30)21-17-20(11-12-22(21)28(31)32)27-13-15-33-16-14-27/h1-12,17,23H,13-16H2,(H,26,29)/t23-/m0/s1
InChIKeyOILZGKQJBUWCBG-QHCPKHFHSA-N
MW461.47 g/mol
LogP3.97
Rot. Bonds7

About [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate

[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate (PubChem CID 33130448) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate.

Molecular Properties

Compound Name[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
PubChem CID33130448
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
SMILESO=C(O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H23N3O6/c29-24(26-19-9-5-2-6-10-19)23(18-7-3-1-4-8-18)34-25(30)21-17-20(11-12-22(21)28(31)32)27-13-15-33-16-14-27/h1-12,17,23H,13-16H2,(H,26,29)/t23-/m0/s1
InChIKeyOILZGKQJBUWCBG-QHCPKHFHSA-N
XLogP3.97
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.97
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

[(1S)-2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 98386271
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 3628990
[(1R)-2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl] 5-chloro-2-nitrobenzoate
CID 25361943
5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
CID 118893174
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 2-nitrobenzoate
CID 16539342
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
(4-oxo-3H-quinazolin-2-yl)methyl 5-morpholin-4-yl-2-nitrobenzoate
CID 135723582
[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 55318916
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-amino-3-nitrobenzoate
CID 7602121

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate?
The IUPAC name of [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate (CID 33130448) is [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate.
What is the SMILES notation for [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate?
The canonical SMILES for [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate is O=C(O[C@H](C(=O)Nc1ccccc1)c1ccccc1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate?
The InChIKey is OILZGKQJBUWCBG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23N3O6/c29-24(26-19-9-5-2-6-10-19)23(18-7-3-1-4-8-18)34-25(30)21-17-20(11-12-22(21)28(31)32)27-13-15-33-16-14-27/h1-12,17,23H,13-16H2,(H,26,29)/t23-/m0/s1.
What are the key properties of [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate?
[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate has a molecular weight of 461.47 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate is sourced from PubChem (CID 33130448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).