benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate

C24H27FN2O5S — CID 77295615

IUPACbenzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC1CC2(CCN1C(=O)OCc1ccccc1)C(=O)C(C)(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H27FN2O5S/c1-17-15-24(12-13-26(17)22(29)32-16-18-8-5-4-6-9-18)21(28)23(2,3)33(30,31)27(24)20-11-7-10-19(25)14-20/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyCQXKFNQQZMPSEP-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.88
Rot. Bonds3

About benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate

benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 77295615) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID77295615
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Namebenzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC1CC2(CCN1C(=O)OCc1ccccc1)C(=O)C(C)(C)S(=O)(=O)N2c1cccc(F)c1
InChIInChI=1S/C24H27FN2O5S/c1-17-15-24(12-13-26(17)22(29)32-16-18-8-5-4-6-9-18)21(28)23(2,3)33(30,31)27(24)20-11-7-10-19(25)14-20/h4-11,14,17H,12-13,15-16H2,1-3H3
InChIKeyCQXKFNQQZMPSEP-UHFFFAOYSA-N
XLogP3.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
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
(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
(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
1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 71117238
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087
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 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 77295615) is benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate is CC1CC2(CCN1C(=O)OCc1ccccc1)C(=O)C(C)(C)S(=O)(=O)N2c1cccc(F)c1.
What is the InChIKey of benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is CQXKFNQQZMPSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-17-15-24(12-13-26(17)22(29)32-16-18-8-5-4-6-9-18)21(28)23(2,3)33(30,31)27(24)20-11-7-10-19(25)14-20/h4-11,14,17H,12-13,15-16H2,1-3H3.
What are the key properties of benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate?
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 77295615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).