[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

C19H20FNO6S — CID 8995634

IUPAC[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20FNO6S/c1-12(18(22)21(2)15-9-10-28(24,25)11-15)26-19(23)17-8-7-16(27-17)13-3-5-14(20)6-4-13/h3-8,12,15H,9-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyZHIVZSZZPANSHU-SWLSCSKDSA-N
MW409.44 g/mol
LogP2.28
Rot. Bonds5

About [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (PubChem CID 8995634) has the molecular formula C19H20FNO6S and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
PubChem CID8995634
Molecular FormulaC19H20FNO6S
Molecular Weight409.44 g/mol
Exact Mass409.10
IUPAC Name[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C19H20FNO6S/c1-12(18(22)21(2)15-9-10-28(24,25)11-15)26-19(23)17-8-7-16(27-17)13-3-5-14(20)6-4-13/h3-8,12,15H,9-11H2,1-2H3/t12-,15+/m0/s1
InChIKeyZHIVZSZZPANSHU-SWLSCSKDSA-N
XLogP2.28
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(2-fluorophenyl)furan-2-carboxylate
CID 9385265
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995433
[1-(dimethylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 42893493
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 55422980
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 8574995
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309659
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 26008872
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416793
N-(1,1-dioxothiolan-3-yl)-2,3-bis(4-fluorophenyl)-N-methylpropanamide
CID 110296558
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550211
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (CID 8995634) is [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is C[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The InChIKey is ZHIVZSZZPANSHU-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H20FNO6S/c1-12(18(22)21(2)15-9-10-28(24,25)11-15)26-19(23)17-8-7-16(27-17)13-3-5-14(20)6-4-13/h3-8,12,15H,9-11H2,1-2H3/t12-,15+/m0/s1.
What are the key properties of [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8995634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).