ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate

C12H17N3O4 — CID 66205925

IUPACethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cncn1C1CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8-3-4-8/h5-8,10-11,17H,2-4H2,1H3,(H,14,16)
InChIKeyJINDXGXHIJEYOS-UHFFFAOYSA-N
MW267.29 g/mol
LogP-0.07
Rot. Bonds7

About ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate

ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate (PubChem CID 66205925) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
PubChem CID66205925
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Nameethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate
SMILESCCOC(=O)C(NC=O)C(O)c1cncn1C1CC1
InChIInChI=1S/C12H17N3O4/c1-2-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8-3-4-8/h5-8,10-11,17H,2-4H2,1H3,(H,14,16)
InChIKeyJINDXGXHIJEYOS-UHFFFAOYSA-N
XLogP-0.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate?
The IUPAC name of ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate (CID 66205925) is ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate is CCOC(=O)C(NC=O)C(O)c1cncn1C1CC1.
What is the InChIKey of ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate?
The InChIKey is JINDXGXHIJEYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-2-19-12(18)10(14-7-16)11(17)9-5-13-6-15(9)8-3-4-8/h5-8,10-11,17H,2-4H2,1H3,(H,14,16).
What are the key properties of ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate?
ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate has a molecular weight of 267.29 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyclopropylimidazol-4-yl)-2-formamido-3-hydroxypropanoate is sourced from PubChem (CID 66205925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).