1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid

C11H17N3O4 — CID 107495580

IUPAC1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyWXXVJAQLQWHJCU-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.11
Rot. Bonds4

About 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107495580) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107495580
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16)
InChIKeyWXXVJAQLQWHJCU-UHFFFAOYSA-N
XLogP1.11
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid (CID 107495580) is 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid is CC(C)(C)OC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is WXXVJAQLQWHJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,4-5H2,1-3H3,(H,12,17)(H,15,16).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107495580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).