[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

C20H20FN3O6 — CID 7780845

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O6/c1-13(19(25)22-16-5-3-15(21)4-6-16)30-20(26)14-2-7-17(18(12-14)24(27)28)23-8-10-29-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyMIRHBCMSNDCFFS-ZDUSSCGKSA-N
MW417.39 g/mol
LogP2.75
Rot. Bonds6

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 7780845) has the molecular formula C20H20FN3O6 and a molecular weight of 417.39 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID7780845
Molecular FormulaC20H20FN3O6
Molecular Weight417.39 g/mol
Exact Mass417.13
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H20FN3O6/c1-13(19(25)22-16-5-3-15(21)4-6-16)30-20(26)14-2-7-17(18(12-14)24(27)28)23-8-10-29-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyMIRHBCMSNDCFFS-ZDUSSCGKSA-N
XLogP2.75
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 52.75
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-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378511
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261886
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781556
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332951
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332952
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 4-methyl-3-nitrobenzoate
CID 7990377
[(1S)-1-(4-fluorophenyl)ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7857987
[2-[2-(4-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate
CID 5092383

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (CID 7780845) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate is C[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is MIRHBCMSNDCFFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20FN3O6/c1-13(19(25)22-16-5-3-15(21)4-6-16)30-20(26)14-2-7-17(18(12-14)24(27)28)23-8-10-29-11-9-23/h2-7,12-13H,8-11H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 417.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 7780845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).