ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate

C12H20N2O3 — CID 10562026

IUPACethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChIInChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
InChIKeyKZBJJAFGNMRRHN-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.77
Rot. Bonds5

About ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate

ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate (PubChem CID 10562026) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
PubChem CID10562026
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1
InChIInChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14)
InChIKeyKZBJJAFGNMRRHN-UHFFFAOYSA-N
XLogP1.77
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate (CID 10562026) is ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate is CCCc1nc(C(=O)OCC)c(C(C)(C)O)[nH]1.
What is the InChIKey of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
The InChIKey is KZBJJAFGNMRRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-7-8-13-9(11(15)17-6-2)10(14-8)12(3,4)16/h16H,5-7H2,1-4H3,(H,13,14).
What are the key properties of ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate?
ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 10562026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).