[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate

C18H19FN2O3 — CID 2523892

IUPAC[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H19FN2O3/c1-12(24-18(23)13-5-4-6-14(19)11-13)17(22)20-15-7-9-16(10-8-15)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyBLAUFUCRWALOHJ-LBPRGKRZSA-N
MW330.36 g/mol
LogP3.08
Rot. Bonds5

About [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate

[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 2523892) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID2523892
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Name[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H19FN2O3/c1-12(24-18(23)13-5-4-6-14(19)11-13)17(22)20-15-7-9-16(10-8-15)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyBLAUFUCRWALOHJ-LBPRGKRZSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260798
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 2518750
4-O-[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 55308126
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-oxo-1-(4-piperidin-1-ylanilino)propan-2-yl] 3-fluorobenzoate
CID 8612340
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 4-(dimethylamino)benzoate
CID 7261315
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate (CID 2523892) is [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate is C[C@H](OC(=O)c1cccc(F)c1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is BLAUFUCRWALOHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-12(24-18(23)13-5-4-6-14(19)11-13)17(22)20-15-7-9-16(10-8-15)21(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 330.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 2523892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).