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

C24H27FN4O4 — CID 67376361

IUPAC(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)CCN1C(=O)O
InChIInChI=1S/C24H27FN4O4/c1-24(2,3)21-16(10-11-28(21)23(32)33)13-20-26-27-22(31)29(20)19-9-6-15(12-18(19)25)14-4-7-17(30)8-5-14/h4-9,12,16,21,30H,10-11,13H2,1-3H3,(H,27,31)(H,32,33)/t16-,21?/m0/s1
InChIKeyHUFSCDZLDPIKHD-BJQOMGFOSA-N
MW454.50 g/mol
LogP4.03
Rot. Bonds4

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

(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67376361) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
PubChem CID67376361
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)CCN1C(=O)O
InChIInChI=1S/C24H27FN4O4/c1-24(2,3)21-16(10-11-28(21)23(32)33)13-20-26-27-22(31)29(20)19-9-6-15(12-18(19)25)14-4-7-17(30)8-5-14/h4-9,12,16,21,30H,10-11,13H2,1-3H3,(H,27,31)(H,32,33)/t16-,21?/m0/s1
InChIKeyHUFSCDZLDPIKHD-BJQOMGFOSA-N
XLogP4.03
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid (CID 67376361) is (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc(O)cc3)cc2F)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is HUFSCDZLDPIKHD-BJQOMGFOSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-24(2,3)21-16(10-11-28(21)23(32)33)13-20-26-27-22(31)29(20)19-9-6-15(12-18(19)25)14-4-7-17(30)8-5-14/h4-9,12,16,21,30H,10-11,13H2,1-3H3,(H,27,31)(H,32,33)/t16-,21?/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 454.50 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-[[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67376361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).