tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate

C24H27FN4O4 — CID 123326134

IUPACtert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1
InChIInChI=1S/C24H27FN4O4/c1-24(2,3)33-23(32)28-10-9-15(14-28)11-21-26-27-22(31)29(21)20-8-7-17(13-19(20)25)16-5-4-6-18(30)12-16/h4-8,12-13,15,30H,9-11,14H2,1-3H3,(H,27,31)/t15-/m0/s1
InChIKeyQFBLFHZJHIQBIY-HNNXBMFYSA-N
MW454.50 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 123326134) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID123326134
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Nametert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1
InChIInChI=1S/C24H27FN4O4/c1-24(2,3)33-23(32)28-10-9-15(14-28)11-21-26-27-22(31)29(21)20-8-7-17(13-19(20)25)16-5-4-6-18(30)12-16/h4-8,12-13,15,30H,9-11,14H2,1-3H3,(H,27,31)/t15-/m0/s1
InChIKeyQFBLFHZJHIQBIY-HNNXBMFYSA-N
XLogP3.87
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-3-[[4-(2-fluoro-4-quinolin-7-ylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67354906
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77444078
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087548
3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-4-[2-fluoro-4-(3-oxo-1,2-dihydroinden-5-yl)phenyl]-1H-1,2,4-triazol-5-one
CID 77275241
4-[4-(3-chloroquinolin-7-yl)-2-fluorophenyl]-3-[(1-propanoylpyrrolidin-3-yl)methyl]-1H-1,2,4-triazol-5-one
CID 90280681
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
4-[4-(1-benzofuran-5-yl)-5-chloro-2-fluorophenyl]-3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 77444220
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 67376285
4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
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tert-butyl 3-[(3-aminophenyl)methyl]pyrrolidine-1-carboxylate
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tert-butyl 4-[(3-hydroxyphenoxy)methyl]piperidine-1-carboxylate
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[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]phenyl]boronic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 123326134) is tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3cccc(O)c3)cc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is QFBLFHZJHIQBIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-24(2,3)33-23(32)28-10-9-15(14-28)11-21-26-27-22(31)29(21)20-8-7-17(13-19(20)25)16-5-4-6-18(30)12-16/h4-8,12-13,15,30H,9-11,14H2,1-3H3,(H,27,31)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 454.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[4-[2-fluoro-4-(3-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123326134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).