(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid

C18H22BrFN4O3 — CID 67375857

IUPAC(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCN1C(=O)O
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)15-10(6-7-23(15)17(26)27)8-14-21-22-16(25)24(14)13-5-4-11(19)9-12(13)20/h4-5,9-10,15H,6-8H2,1-3H3,(H,22,25)(H,26,27)/t10-,15?/m0/s1
InChIKeyNRYSHBSGEZUHGP-MYHCZTBNSA-N
MW441.30 g/mol
LogP3.42
Rot. Bonds3

About (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid

(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 67375857) has the molecular formula C18H22BrFN4O3 and a molecular weight of 441.30 g/mol. Its IUPAC name is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID67375857
Molecular FormulaC18H22BrFN4O3
Molecular Weight441.30 g/mol
Exact Mass440.09
IUPAC Name(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCN1C(=O)O
InChIInChI=1S/C18H22BrFN4O3/c1-18(2,3)15-10(6-7-23(15)17(26)27)8-14-21-22-16(25)24(14)13-5-4-11(19)9-12(13)20/h4-5,9-10,15H,6-8H2,1-3H3,(H,22,25)(H,26,27)/t10-,15?/m0/s1
InChIKeyNRYSHBSGEZUHGP-MYHCZTBNSA-N
XLogP3.42
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 67375857) is (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](Cc2n[nH]c(=O)n2-c2ccc(Br)cc2F)CCN1C(=O)O.
What is the InChIKey of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is NRYSHBSGEZUHGP-MYHCZTBNSA-N. The full InChI is InChI=1S/C18H22BrFN4O3/c1-18(2,3)15-10(6-7-23(15)17(26)27)8-14-21-22-16(25)24(14)13-5-4-11(19)9-12(13)20/h4-5,9-10,15H,6-8H2,1-3H3,(H,22,25)(H,26,27)/t10-,15?/m0/s1.
What are the key properties of (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid?
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 441.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67375857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).