[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

C20H20FNO3S2 — CID 8851162

IUPAC[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-13(18(23)22-12-14-2-8-17(21)9-3-14)25-19(24)15-4-6-16(7-5-15)20-26-10-11-27-20/h2-9,13,20H,10-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyKLFHSUDRRSKVND-CYBMUJFWSA-N
MW405.52 g/mol
LogP4.17
Rot. Bonds6

About [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 8851162) has the molecular formula C20H20FNO3S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID8851162
Molecular FormulaC20H20FNO3S2
Molecular Weight405.52 g/mol
Exact Mass405.09
IUPAC Name[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESC[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C20H20FNO3S2/c1-13(18(23)22-12-14-2-8-17(21)9-3-14)25-19(24)15-4-6-16(7-5-15)20-26-10-11-27-20/h2-9,13,20H,10-12H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyKLFHSUDRRSKVND-CYBMUJFWSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851137
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851040
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744194
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8732584
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 8851072
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387280
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8999406
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744361
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
methyl 4-[[[(2S)-2-(4-fluorophenoxy)propanoyl]amino]methyl]benzoate
CID 40881969
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate (CID 8851162) is [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is C[C@@H](OC(=O)c1ccc(C2SCCS2)cc1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is KLFHSUDRRSKVND-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20FNO3S2/c1-13(18(23)22-12-14-2-8-17(21)9-3-14)25-19(24)15-4-6-16(7-5-15)20-26-10-11-27-20/h2-9,13,20H,10-12H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate?
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 405.52 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 8851162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).