ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate

C13H22N2O3 — CID 15114856

IUPACethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C13H22N2O3/c1-4-12(13(17)18-5-2)10(8-16)6-11-7-14-9-15(11)3/h7,9-10,12,16H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyCIUIWJHFVDPOPA-JQWIXIFHSA-N
MW254.33 g/mol
LogP1.16
Rot. Bonds7

About ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate

ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate (PubChem CID 15114856) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
PubChem CID15114856
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate
SMILESCCOC(=O)[C@@H](CC)[C@H](CO)Cc1cncn1C
InChIInChI=1S/C13H22N2O3/c1-4-12(13(17)18-5-2)10(8-16)6-11-7-14-9-15(11)3/h7,9-10,12,16H,4-6,8H2,1-3H3/t10-,12-/m0/s1
InChIKeyCIUIWJHFVDPOPA-JQWIXIFHSA-N
XLogP1.16
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Pilocarpine
CID 5910
Pilocarpine Hydrochloride
CID 5909
Pilocarpine Nitrate
CID 657349
UK 396082
CID 11241908
2(3H)-Furanone, 3-ethyldihydro-4-((1-methyl-1H-imidazol-5-yl)methyl)-, (3S-cis)-
CID 4819
Isopilocarpine hydrochloride
CID 10285971
(+)-Isopilocarpine
CID 91468
(-)-Pilocarpine
CID 307957
Pilosinine
CID 12314275
Isopilocarpine nitrate
CID 94315
(2S)-5-azaniumyl-2-[(1-propylimidazol-4-yl)methyl]pentanoate
CID 24916881
(+/-)-5-amino-2-((1-propyl-1H-imidazol-4-yl)methyl)pentanoic acid
CID 9816170

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The IUPAC name of ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate (CID 15114856) is ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate.
What is the SMILES notation for ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The canonical SMILES for ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate is CCOC(=O)[C@@H](CC)[C@H](CO)Cc1cncn1C.
What is the InChIKey of ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
The InChIKey is CIUIWJHFVDPOPA-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-12(13(17)18-5-2)10(8-16)6-11-7-14-9-15(11)3/h7,9-10,12,16H,4-6,8H2,1-3H3/t10-,12-/m0/s1.
What are the key properties of ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate?
ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate has a molecular weight of 254.33 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoate is sourced from PubChem (CID 15114856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).