3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid

C17H21BrN4O4 — CID 137463853

IUPAC3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cc(Br)cc3c2nnn3C2CCCCO2)C1
InChIInChI=1S/C17H21BrN4O4/c18-12-7-13-16(19-20-22(13)15-3-1-2-6-25-15)14(8-12)26-10-11-4-5-21(9-11)17(23)24/h7-8,11,15H,1-6,9-10H2,(H,23,24)
InChIKeyQJFQVLBYPFHMHJ-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.27
Rot. Bonds4

About 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid

3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid (PubChem CID 137463853) has the molecular formula C17H21BrN4O4 and a molecular weight of 425.28 g/mol. Its IUPAC name is 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
PubChem CID137463853
Molecular FormulaC17H21BrN4O4
Molecular Weight425.28 g/mol
Exact Mass424.07
IUPAC Name3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cc(Br)cc3c2nnn3C2CCCCO2)C1
InChIInChI=1S/C17H21BrN4O4/c18-12-7-13-16(19-20-22(13)15-3-1-2-6-25-15)14(8-12)26-10-11-4-5-21(9-11)17(23)24/h7-8,11,15H,1-6,9-10H2,(H,23,24)
InChIKeyQJFQVLBYPFHMHJ-UHFFFAOYSA-N
XLogP3.27
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid (CID 137463853) is 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(COc2cc(Br)cc3c2nnn3C2CCCCO2)C1.
What is the InChIKey of 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
The InChIKey is QJFQVLBYPFHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O4/c18-12-7-13-16(19-20-22(13)15-3-1-2-6-25-15)14(8-12)26-10-11-4-5-21(9-11)17(23)24/h7-8,11,15H,1-6,9-10H2,(H,23,24).
What are the key properties of 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid?
3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid has a molecular weight of 425.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-1-(oxan-2-yl)benzotriazol-4-yl]oxymethyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 137463853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).