[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

C22H24FN3O6 — CID 25332952

IUPAC[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H24FN3O6/c1-15(21(27)24(2)14-16-4-3-5-18(23)12-16)32-22(28)17-6-7-19(20(13-17)26(29)30)25-8-10-31-11-9-25/h3-7,12-13,15H,8-11,14H2,1-2H3/t15-/m0/s1
InChIKeyNHBONCSEFOQDDJ-HNNXBMFYSA-N
MW445.45 g/mol
LogP2.77
Rot. Bonds7

About [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate

[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (PubChem CID 25332952) has the molecular formula C22H24FN3O6 and a molecular weight of 445.45 g/mol. Its IUPAC name is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
PubChem CID25332952
Molecular FormulaC22H24FN3O6
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
SMILESC[C@H](OC(=O)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C22H24FN3O6/c1-15(21(27)24(2)14-16-4-3-5-18(23)12-16)32-22(28)17-6-7-19(20(13-17)26(29)30)25-8-10-31-11-9-25/h3-7,12-13,15H,8-11,14H2,1-2H3/t15-/m0/s1
InChIKeyNHBONCSEFOQDDJ-HNNXBMFYSA-N
XLogP2.77
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.77
H-Bond Donors ≤ 50
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'}

Analyze [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 25332951
[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 55373626
N-[(3-fluorophenyl)methyl]-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 27827297
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780845
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378511
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 9045869
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8535836
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378527
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7780805
(3-nitrophenyl)methyl 4-morpholin-4-yl-3-nitrobenzoate
CID 3948921
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378871

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The IUPAC name of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate (CID 25332952) is [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate.
What is the SMILES notation for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The canonical SMILES for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-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)N(C)Cc1cccc(F)c1.
What is the InChIKey of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
The InChIKey is NHBONCSEFOQDDJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24FN3O6/c1-15(21(27)24(2)14-16-4-3-5-18(23)12-16)32-22(28)17-6-7-19(20(13-17)26(29)30)25-8-10-31-11-9-25/h3-7,12-13,15H,8-11,14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate?
[(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate has a molecular weight of 445.45 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate is sourced from PubChem (CID 25332952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).