1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid

C11H16N4O4 — CID 79311474

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H16N4O4/c1-11(2,3)19-10(18)14-4-7(5-14)15-6-8(9(16)17)12-13-15/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyBNDXKXWDWFSUSI-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.77
Rot. Bonds2

About 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid (PubChem CID 79311474) has the molecular formula C11H16N4O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid
PubChem CID79311474
Molecular FormulaC11H16N4O4
Molecular Weight268.27 g/mol
Exact Mass268.12
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)nn2)C1
InChIInChI=1S/C11H16N4O4/c1-11(2,3)19-10(18)14-4-7(5-14)15-6-8(9(16)17)12-13-15/h6-7H,4-5H2,1-3H3,(H,16,17)
InChIKeyBNDXKXWDWFSUSI-UHFFFAOYSA-N
XLogP0.77
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid (CID 79311474) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC(n2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid?
The InChIKey is BNDXKXWDWFSUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4/c1-11(2,3)19-10(18)14-4-7(5-14)15-6-8(9(16)17)12-13-15/h6-7H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid has a molecular weight of 268.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 79311474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).