[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate

C17H16FNO3 — CID 8590345

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16FNO3/c1-12(17(21)19-15-8-3-2-4-9-15)22-16(20)11-13-6-5-7-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyDPGQSIBHCBQTTP-LBPRGKRZSA-N
MW301.32 g/mol
LogP2.94
Rot. Bonds5

About [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate

[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (PubChem CID 8590345) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
PubChem CID8590345
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
SMILESC[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccccc1
InChIInChI=1S/C17H16FNO3/c1-12(17(21)19-15-8-3-2-4-9-15)22-16(20)11-13-6-5-7-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyDPGQSIBHCBQTTP-LBPRGKRZSA-N
XLogP2.94
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590380
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874804
[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 7836603
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-(3-fluorophenyl)acetate
CID 8560156
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874773
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589753
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8589755
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)acetate
CID 7759142
[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013678
(2R)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-phenylpropanamide
CID 95332151

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate (CID 8590345) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate is C[C@H](OC(=O)Cc1cccc(F)c1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
The InChIKey is DPGQSIBHCBQTTP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-12(17(21)19-15-8-3-2-4-9-15)22-16(20)11-13-6-5-7-14(18)10-13/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate has a molecular weight of 301.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate is sourced from PubChem (CID 8590345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).