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

C18H18FNO6S — CID 8995433

IUPAC[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18FNO6S/c1-11(17(21)20-14-8-9-27(23,24)10-14)25-18(22)16-7-6-15(26-16)12-2-4-13(19)5-3-12/h2-7,11,14H,8-10H2,1H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyLGFABVOSBBOILW-FZMZJTMJSA-N
MW395.41 g/mol
LogP1.93
Rot. Bonds5

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

[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (PubChem CID 8995433) has the molecular formula C18H18FNO6S and a molecular weight of 395.41 g/mol. Its IUPAC name is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
PubChem CID8995433
Molecular FormulaC18H18FNO6S
Molecular Weight395.41 g/mol
Exact Mass395.08
IUPAC Name[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(F)cc2)o1)C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H18FNO6S/c1-11(17(21)20-14-8-9-27(23,24)10-14)25-18(22)16-7-6-15(26-16)12-2-4-13(19)5-3-12/h2-7,11,14H,8-10H2,1H3,(H,20,21)/t11-,14-/m0/s1
InChIKeyLGFABVOSBBOILW-FZMZJTMJSA-N
XLogP1.93
TPSA102.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995634
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8999083
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995464
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975363
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727900
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975
[1-(cycloheptylamino)-1-oxopropan-2-yl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 18091724
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 55422980
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 8995585
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 9384383
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-fluoro-1-benzothiophene-2-carboxylate
CID 9309595
[1-(dimethylamino)-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate
CID 42893493

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate (CID 8995433) is [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-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@H]1CCS(=O)(=O)C1.
What is the InChIKey of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
The InChIKey is LGFABVOSBBOILW-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H18FNO6S/c1-11(17(21)20-14-8-9-27(23,24)10-14)25-18(22)16-7-6-15(26-16)12-2-4-13(19)5-3-12/h2-7,11,14H,8-10H2,1H3,(H,20,21)/t11-,14-/m0/s1.
What are the key properties of [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate?
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(4-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 8995433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).