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

C12H18N4O4 — CID 121208505

IUPAC1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-4-8(5-15)6-16-7-9(10(17)18)13-14-16/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyWQIBRWQZVJPEHG-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.84
Rot. Bonds3

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

1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 121208505) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID121208505
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(C(=O)O)nn2)C1
InChIInChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-4-8(5-15)6-16-7-9(10(17)18)13-14-16/h7-8H,4-6H2,1-3H3,(H,17,18)
InChIKeyWQIBRWQZVJPEHG-UHFFFAOYSA-N
XLogP0.84
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid (CID 121208505) is 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC(Cn2cc(C(=O)O)nn2)C1.
What is the InChIKey of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is WQIBRWQZVJPEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-12(2,3)20-11(19)15-4-8(5-15)6-16-7-9(10(17)18)13-14-16/h7-8H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 0.84, 3 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]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 121208505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).