ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate

C12H21N3O2 — CID 113458027

IUPACethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C(C)C(C)(C)C)c1N
InChIInChI=1S/C12H21N3O2/c1-6-17-11(16)9-10(13)15(7-14-9)8(2)12(3,4)5/h7-8H,6,13H2,1-5H3
InChIKeyRLRNFPFGZFPQMB-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.25
Rot. Bonds3

About ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate

ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate (PubChem CID 113458027) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
PubChem CID113458027
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(C(C)C(C)(C)C)c1N
InChIInChI=1S/C12H21N3O2/c1-6-17-11(16)9-10(13)15(7-14-9)8(2)12(3,4)5/h7-8H,6,13H2,1-5H3
InChIKeyRLRNFPFGZFPQMB-UHFFFAOYSA-N
XLogP2.25
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate (CID 113458027) is ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate is CCOC(=O)c1ncn(C(C)C(C)(C)C)c1N.
What is the InChIKey of ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate?
The InChIKey is RLRNFPFGZFPQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-6-17-11(16)9-10(13)15(7-14-9)8(2)12(3,4)5/h7-8H,6,13H2,1-5H3.
What are the key properties of ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate?
ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(3,3-dimethylbutan-2-yl)imidazole-4-carboxylate is sourced from PubChem (CID 113458027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).