ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate

C13H22N2O3 — CID 86313321

IUPACethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c([C@@](C)(O)CC)[nH]1
InChIInChI=1S/C13H22N2O3/c1-5-8-9-14-10(12(16)18-7-3)11(15-9)13(4,17)6-2/h17H,5-8H2,1-4H3,(H,14,15)/t13-/m0/s1
InChIKeyUDEWGNFXYCGRJV-ZDUSSCGKSA-N
MW254.33 g/mol
LogP2.16
Rot. Bonds6

About ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate

ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate (PubChem CID 86313321) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate
PubChem CID86313321
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate
SMILESCCCc1nc(C(=O)OCC)c([C@@](C)(O)CC)[nH]1
InChIInChI=1S/C13H22N2O3/c1-5-8-9-14-10(12(16)18-7-3)11(15-9)13(4,17)6-2/h17H,5-8H2,1-4H3,(H,14,15)/t13-/m0/s1
InChIKeyUDEWGNFXYCGRJV-ZDUSSCGKSA-N
XLogP2.16
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

diethyl 2-propyl-1H-imidazole-4,5-dicarboxylate;hydrochloride
CID 67024452
ethyl 2-ethyl-5-(trifluoromethyl)-1H-imidazole-4-carboxylate
CID 95498234
pentanoyl 5-(2-hydroxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylate
CID 174359749
5-(2-methoxypropan-2-yl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 67476922
diethyl 2-butyl-1H-imidazole-4,5-dicarboxylate
CID 10611949
ethyl 2-butyl-5-chloro-1H-imidazole-4-carboxylate
CID 18950842
1-(5-ethyl-2-propyl-1H-imidazol-4-yl)ethanone
CID 22574990
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
5-(hydroxymethyl)-2-propyl-1H-imidazole-4-carboxylic acid
CID 172824911
ethyl 2-propyl-1H-imidazole-5-carboxylate
CID 10607505
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate (CID 86313321) is ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate is CCCc1nc(C(=O)OCC)c([C@@](C)(O)CC)[nH]1.
What is the InChIKey of ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate?
The InChIKey is UDEWGNFXYCGRJV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-8-9-14-10(12(16)18-7-3)11(15-9)13(4,17)6-2/h17H,5-8H2,1-4H3,(H,14,15)/t13-/m0/s1.
What are the key properties of ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate?
ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-2-hydroxybutan-2-yl]-2-propyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 86313321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).