ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate

C12H18N2O3 — CID 66162909

IUPACethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)c1cncn1C1CC1
InChIInChI=1S/C12H18N2O3/c1-2-17-12(16)6-5-11(15)10-7-13-8-14(10)9-3-4-9/h7-9,11,15H,2-6H2,1H3
InChIKeyRDZQPGSQRYLZOG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.59
Rot. Bonds6

About ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate

ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate (PubChem CID 66162909) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate
PubChem CID66162909
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)c1cncn1C1CC1
InChIInChI=1S/C12H18N2O3/c1-2-17-12(16)6-5-11(15)10-7-13-8-14(10)9-3-4-9/h7-9,11,15H,2-6H2,1H3
InChIKeyRDZQPGSQRYLZOG-UHFFFAOYSA-N
XLogP1.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pilocarpic acid ethyl ester
CID 15114856
Butyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(1-methyl-1H-imidazol-5-yl)butanoate
CID 44386730
hexyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
CID 44386731
Ethyl 2,2-difluoro-3-hydroxy-3-(3-methylimidazol-4-yl)propanoate
CID 66119243
Ethyl 2,2-difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoate
CID 66131650
2,2-Difluoro-3-hydroxy-3-(3-propylimidazol-4-yl)propanoic acid
CID 66131850
Ethyl 3-(3-ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 66134140
3-(3-Ethylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 66134547
Ethyl 3-(3-cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 66139679
3-(3-Cyclopropylimidazol-4-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 66140074
Ethyl 2,2-difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoate
CID 66164242
2,2-Difluoro-3-hydroxy-3-(3-propan-2-ylimidazol-4-yl)propanoic acid
CID 66164637

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate?
The IUPAC name of ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate (CID 66162909) is ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate is CCOC(=O)CCC(O)c1cncn1C1CC1.
What is the InChIKey of ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate?
The InChIKey is RDZQPGSQRYLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-17-12(16)6-5-11(15)10-7-13-8-14(10)9-3-4-9/h7-9,11,15H,2-6H2,1H3.
What are the key properties of ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate?
ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate has a molecular weight of 238.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyclopropylimidazol-4-yl)-4-hydroxybutanoate is sourced from PubChem (CID 66162909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).