2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid

C10H15N3O4 — CID 39345742

IUPAC2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(C(=O)O)[nH]1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-5-7-11-4-6(13-7)8(14)15/h4H,5H2,1-3H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyBTQYGWFZYNSARA-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.13
Rot. Bonds3

About 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid

2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid (PubChem CID 39345742) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid
PubChem CID39345742
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ncc(C(=O)O)[nH]1
InChIInChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-5-7-11-4-6(13-7)8(14)15/h4H,5H2,1-3H3,(H,11,13)(H,12,16)(H,14,15)
InChIKeyBTQYGWFZYNSARA-UHFFFAOYSA-N
XLogP1.13
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid (CID 39345742) is 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid is CC(C)(C)OC(=O)NCc1ncc(C(=O)O)[nH]1.
What is the InChIKey of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is BTQYGWFZYNSARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-10(2,3)17-9(16)12-5-7-11-4-6(13-7)8(14)15/h4H,5H2,1-3H3,(H,11,13)(H,12,16)(H,14,15).
What are the key properties of 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid?
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 39345742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).