6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid

C18H19BN4O8 — CID 175075676

IUPAC6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid
SMILESO=BCCc1ccc(OC2CN(C(=O)Cn3cc(CC(=O)O)nn3)C2)c(C(=O)O)c1O
InChIInChI=1S/C18H19BN4O8/c24-14(9-23-6-11(20-21-23)5-15(25)26)22-7-12(8-22)31-13-2-1-10(3-4-19-30)17(27)16(13)18(28)29/h1-2,6,12,27H,3-5,7-9H2,(H,25,26)(H,28,29)
InChIKeyIVPCJRCOKSAWPA-UHFFFAOYSA-N
MW430.18 g/mol
LogP-0.39
Rot. Bonds10

About 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid

6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid (PubChem CID 175075676) has the molecular formula C18H19BN4O8 and a molecular weight of 430.18 g/mol. Its IUPAC name is 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid.

Molecular Properties

Compound Name6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid
PubChem CID175075676
Molecular FormulaC18H19BN4O8
Molecular Weight430.18 g/mol
Exact Mass430.13
IUPAC Name6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid
SMILESO=BCCc1ccc(OC2CN(C(=O)Cn3cc(CC(=O)O)nn3)C2)c(C(=O)O)c1O
InChIInChI=1S/C18H19BN4O8/c24-14(9-23-6-11(20-21-23)5-15(25)26)22-7-12(8-22)31-13-2-1-10(3-4-19-30)17(27)16(13)18(28)29/h1-2,6,12,27H,3-5,7-9H2,(H,25,26)(H,28,29)
InChIKeyIVPCJRCOKSAWPA-UHFFFAOYSA-N
XLogP-0.39
TPSA172.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.18
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid?
The IUPAC name of 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid (CID 175075676) is 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid.
What is the SMILES notation for 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid?
The canonical SMILES for 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid is O=BCCc1ccc(OC2CN(C(=O)Cn3cc(CC(=O)O)nn3)C2)c(C(=O)O)c1O.
What is the InChIKey of 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid?
The InChIKey is IVPCJRCOKSAWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN4O8/c24-14(9-23-6-11(20-21-23)5-15(25)26)22-7-12(8-22)31-13-2-1-10(3-4-19-30)17(27)16(13)18(28)29/h1-2,6,12,27H,3-5,7-9H2,(H,25,26)(H,28,29).
What are the key properties of 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid?
6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid has a molecular weight of 430.18 g/mol, XLogP of -0.39, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-2-hydroxy-3-(2-oxoboranylethyl)benzoic acid is sourced from PubChem (CID 175075676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).