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

C25H29FN4O4 — CID 67376377

IUPACtert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H29FN4O4/c1-25(2,3)34-24(32)29-12-11-16(15-29)13-22-27-28-23(31)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyGVJRBWHBAKXWKJ-INIZCTEOSA-N
MW468.53 g/mol
LogP4.17
Rot. Bonds5

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

tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 67376377) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID67376377
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Nametert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1
InChIInChI=1S/C25H29FN4O4/c1-25(2,3)34-24(32)29-12-11-16(15-29)13-22-27-28-23(31)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,31)/t16-/m0/s1
InChIKeyGVJRBWHBAKXWKJ-INIZCTEOSA-N
XLogP4.17
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 67376377) is tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)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-(4-methoxyphenyl)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-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is COc1ccc(-c2ccc(-n3c(C[C@@H]4CCN(C(=O)OC(C)(C)C)C4)n[nH]c3=O)c(F)c2)cc1.
What is the InChIKey of tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is GVJRBWHBAKXWKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H29FN4O4/c1-25(2,3)34-24(32)29-12-11-16(15-29)13-22-27-28-23(31)30(22)21-10-7-18(14-20(21)26)17-5-8-19(33-4)9-6-17/h5-10,14,16H,11-13,15H2,1-4H3,(H,28,31)/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[4-[2-fluoro-4-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 468.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 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-(4-methoxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67376377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).