[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

C17H16FN3O4 — CID 8803967

IUPAC[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4/c1-10(15(22)20-13-7-5-12(18)6-8-13)25-16(23)11-3-2-4-14(9-11)21-17(19)24/h2-10H,1H3,(H,20,22)(H3,19,21,24)/t10-/m0/s1
InChIKeyWNCCTDRLHYQURT-JTQLQIEISA-N
MW345.33 g/mol
LogP2.50
Rot. Bonds5

About [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate

[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (PubChem CID 8803967) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
PubChem CID8803967
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O4/c1-10(15(22)20-13-7-5-12(18)6-8-13)25-16(23)11-3-2-4-14(9-11)21-17(19)24/h2-10H,1H3,(H,20,22)(H3,19,21,24)/t10-/m0/s1
InChIKeyWNCCTDRLHYQURT-JTQLQIEISA-N
XLogP2.50
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8570517
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842363
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 7842519
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
[(2S)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate
CID 8803767
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 7260963
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 7838868
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959903
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 41323985
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 7478239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The IUPAC name of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate (CID 8803967) is [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate.
What is the SMILES notation for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The canonical SMILES for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is C[C@H](OC(=O)c1cccc(NC(N)=O)c1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
The InChIKey is WNCCTDRLHYQURT-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-10(15(22)20-13-7-5-12(18)6-8-13)25-16(23)11-3-2-4-14(9-11)21-17(19)24/h2-10H,1H3,(H,20,22)(H3,19,21,24)/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate?
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate has a molecular weight of 345.33 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)benzoate is sourced from PubChem (CID 8803967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).