[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate

C15H16FN3O5 — CID 39751757

IUPAC[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESC[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O5/c1-8(13(21)17-10-4-2-9(16)3-5-10)24-12(20)7-6-11-14(22)19-15(23)18-11/h2-5,8,11H,6-7H2,1H3,(H,17,21)(H2,18,19,22,23)/t8-,11+/m1/s1
InChIKeyVSWJWVKHKNRECB-KCJUWKMLSA-N
MW337.31 g/mol
LogP0.68
Rot. Bonds6

About [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate

[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate (PubChem CID 39751757) has the molecular formula C15H16FN3O5 and a molecular weight of 337.31 g/mol. Its IUPAC name is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
PubChem CID39751757
Molecular FormulaC15H16FN3O5
Molecular Weight337.31 g/mol
Exact Mass337.11
IUPAC Name[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate
SMILESC[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C15H16FN3O5/c1-8(13(21)17-10-4-2-9(16)3-5-10)24-12(20)7-6-11-14(22)19-15(23)18-11/h2-5,8,11H,6-7H2,1H3,(H,17,21)(H2,18,19,22,23)/t8-,11+/m1/s1
InChIKeyVSWJWVKHKNRECB-KCJUWKMLSA-N
XLogP0.68
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 40843380
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-[(3R)-dithiolan-3-yl]pentanoate
CID 7963134
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-anilino-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553372
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1-adamantyl)acetate
CID 7695547
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928553
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703323
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-methylpropanoate
CID 7782483
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553222

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The IUPAC name of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate (CID 39751757) is [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate.
What is the SMILES notation for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The canonical SMILES for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate is C[C@@H](OC(=O)CC[C@@H]1NC(=O)NC1=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
The InChIKey is VSWJWVKHKNRECB-KCJUWKMLSA-N. The full InChI is InChI=1S/C15H16FN3O5/c1-8(13(21)17-10-4-2-9(16)3-5-10)24-12(20)7-6-11-14(22)19-15(23)18-11/h2-5,8,11H,6-7H2,1H3,(H,17,21)(H2,18,19,22,23)/t8-,11+/m1/s1.
What are the key properties of [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate?
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate has a molecular weight of 337.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(4S)-2,5-dioxoimidazolidin-4-yl]propanoate is sourced from PubChem (CID 39751757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).