[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate

C18H16FN3O4 — CID 8560156

IUPAC[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16FN3O4/c1-10(26-16(23)8-11-3-2-4-12(19)7-11)17(24)20-13-5-6-14-15(9-13)22-18(25)21-14/h2-7,9-10H,8H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m0/s1
InChIKeyUQHMTSCGOBLREP-JTQLQIEISA-N
MW357.34 g/mol
LogP2.11
Rot. Bonds5

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate (PubChem CID 8560156) has the molecular formula C18H16FN3O4 and a molecular weight of 357.34 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
PubChem CID8560156
Molecular FormulaC18H16FN3O4
Molecular Weight357.34 g/mol
Exact Mass357.11
IUPAC Name[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C18H16FN3O4/c1-10(26-16(23)8-11-3-2-4-12(19)7-11)17(24)20-13-5-6-14-15(9-13)22-18(25)21-14/h2-7,9-10H,8H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m0/s1
InChIKeyUQHMTSCGOBLREP-JTQLQIEISA-N
XLogP2.11
TPSA104.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590345
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590380
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(2-chloro-4-fluorophenoxy)acetate
CID 8944983
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
(2R)-2-(4-fluorophenoxy)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 26700139
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 7836603
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589755
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589753
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (E)-pent-2-enoate
CID 9063294

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate (CID 8560156) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate is C[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate?
The InChIKey is UQHMTSCGOBLREP-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16FN3O4/c1-10(26-16(23)8-11-3-2-4-12(19)7-11)17(24)20-13-5-6-14-15(9-13)22-18(25)21-14/h2-7,9-10H,8H2,1H3,(H,20,24)(H2,21,22,25)/t10-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate?
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate has a molecular weight of 357.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8560156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).