benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C21H24FN3O4S — CID 58157924

IUPACbenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)29-14-17-6-3-2-4-7-17)15-23-30(27,28)25(21)19-9-5-8-18(22)12-19/h2-9,12,16,23H,10-11,13-15H2,1H3/t16-,21+/m0/s1
InChIKeyRVDIMCUGAKSXAL-HRAATJIYSA-N
MW433.51 g/mol
LogP3.04
Rot. Bonds3

About benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate

benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 58157924) has the molecular formula C21H24FN3O4S and a molecular weight of 433.51 g/mol. Its IUPAC name is benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID58157924
Molecular FormulaC21H24FN3O4S
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Namebenzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESC[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)29-14-17-6-3-2-4-7-17)15-23-30(27,28)25(21)19-9-5-8-18(22)12-19/h2-9,12,16,23H,10-11,13-15H2,1H3/t16-,21+/m0/s1
InChIKeyRVDIMCUGAKSXAL-HRAATJIYSA-N
XLogP3.04
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
(7S)-3-benzyl-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66930606
benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
1-(3-fluorophenyl)-7-methyl-8-[[3-(4-methyl-3-pyridinyl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 67028657
(5R,7S)-1-(3-fluorophenyl)-7-methyl-8-[[3-(3-methylimidazol-4-yl)phenyl]methyl]-2λ6-thia-1,3,8-triazaspiro[4.5]decane 2,2-dioxide
CID 66930597
(5R,7S)-4-benzyl-1-(3-fluorophenyl)-3,7-dimethyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 66930734
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
CID 58157882

Frequently Asked Questions

What is the IUPAC name of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 58157924) is benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate is C[C@H]1C[C@]2(CCN1C(=O)OCc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is RVDIMCUGAKSXAL-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24FN3O4S/c1-16-13-21(10-11-24(16)20(26)29-14-17-6-3-2-4-7-17)15-23-30(27,28)25(21)19-9-5-8-18(22)12-19/h2-9,12,16,23H,10-11,13-15H2,1H3/t16-,21+/m0/s1.
What are the key properties of benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58157924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).