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

C12H17N3O4 — CID 138689876

IUPAC1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(n2cnc(C(=O)O)c2)C1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)14-4-8(5-14)15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyAHRFDIBDTWTQIO-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.37
Rot. Bonds2

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

1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid (PubChem CID 138689876) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid
PubChem CID138689876
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(n2cnc(C(=O)O)c2)C1
InChIInChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)14-4-8(5-14)15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,16,17)
InChIKeyAHRFDIBDTWTQIO-UHFFFAOYSA-N
XLogP1.37
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid (CID 138689876) is 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid is CC(C)(C)OC(=O)N1CC(n2cnc(C(=O)O)c2)C1.
What is the InChIKey of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid?
The InChIKey is AHRFDIBDTWTQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-12(2,3)19-11(18)14-4-8(5-14)15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid?
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 138689876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).