[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

C18H18FN3O5 — CID 8531500

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O5/c1-11(27-18(24)12-5-4-6-14(9-12)21(2)3)17(23)20-13-7-8-15(19)16(10-13)22(25)26/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyFHDVKOVQILJCNP-NSHDSACASA-N
MW375.36 g/mol
LogP2.98
Rot. Bonds6

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (PubChem CID 8531500) has the molecular formula C18H18FN3O5 and a molecular weight of 375.36 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
PubChem CID8531500
Molecular FormulaC18H18FN3O5
Molecular Weight375.36 g/mol
Exact Mass375.12
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O5/c1-11(27-18(24)12-5-4-6-14(9-12)21(2)3)17(23)20-13-7-8-15(19)16(10-13)22(25)26/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1
InChIKeyFHDVKOVQILJCNP-NSHDSACASA-N
XLogP2.98
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46790213
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676973
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172219
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 6-methylpyridine-3-carboxylate
CID 31172217
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518669
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 4-(dimethylamino)-3-nitrobenzoate
CID 46623284

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate (CID 8531500) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is C[C@H](OC(=O)c1cccc(N(C)C)c1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
The InChIKey is FHDVKOVQILJCNP-NSHDSACASA-N. The full InChI is InChI=1S/C18H18FN3O5/c1-11(27-18(24)12-5-4-6-14(9-12)21(2)3)17(23)20-13-7-8-15(19)16(10-13)22(25)26/h4-11H,1-3H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate has a molecular weight of 375.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate is sourced from PubChem (CID 8531500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).