cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate

C25H35BN6O8 — CID 158262889

IUPACcyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)cn1.CCOC(=O)c1cnc[nH]1.O=C(O)c1cn(C2CC2)cn1.OB(O)C1CC1
InChIInChI=1S/C9H12N2O2.C7H8N2O2.C6H8N2O2.C3H7BO2/c1-2-13-9(12)8-5-11(6-10-8)7-3-4-7;10-7(11)6-3-9(4-8-6)5-1-2-5;1-2-10-6(9)5-3-7-4-8-5;5-4(6)3-1-2-3/h5-7H,2-4H2,1H3;3-5H,1-2H2,(H,10,11);3-4H,2H2,1H3,(H,7,8);3,5-6H,1-2H2
InChIKeyGIBYYELLNJGHIP-UHFFFAOYSA-N
MW558.40 g/mol
LogP2.52
Rot. Bonds8

About cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate

cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate (PubChem CID 158262889) has the molecular formula C25H35BN6O8 and a molecular weight of 558.40 g/mol. Its IUPAC name is cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namecyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate
PubChem CID158262889
Molecular FormulaC25H35BN6O8
Molecular Weight558.40 g/mol
Exact Mass558.26
IUPAC Namecyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)cn1.CCOC(=O)c1cnc[nH]1.O=C(O)c1cn(C2CC2)cn1.OB(O)C1CC1
InChIInChI=1S/C9H12N2O2.C7H8N2O2.C6H8N2O2.C3H7BO2/c1-2-13-9(12)8-5-11(6-10-8)7-3-4-7;10-7(11)6-3-9(4-8-6)5-1-2-5;1-2-10-6(9)5-3-7-4-8-5;5-4(6)3-1-2-3/h5-7H,2-4H2,1H3;3-5H,1-2H2,(H,10,11);3-4H,2H2,1H3,(H,7,8);3,5-6H,1-2H2
InChIKeyGIBYYELLNJGHIP-UHFFFAOYSA-N
XLogP2.52
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.40
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate?
The IUPAC name of cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate (CID 158262889) is cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate.
What is the SMILES notation for cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate?
The canonical SMILES for cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate is CCOC(=O)c1cn(C2CC2)cn1.CCOC(=O)c1cnc[nH]1.O=C(O)c1cn(C2CC2)cn1.OB(O)C1CC1.
What is the InChIKey of cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate?
The InChIKey is GIBYYELLNJGHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.C7H8N2O2.C6H8N2O2.C3H7BO2/c1-2-13-9(12)8-5-11(6-10-8)7-3-4-7;10-7(11)6-3-9(4-8-6)5-1-2-5;1-2-10-6(9)5-3-7-4-8-5;5-4(6)3-1-2-3/h5-7H,2-4H2,1H3;3-5H,1-2H2,(H,10,11);3-4H,2H2,1H3,(H,7,8);3,5-6H,1-2H2.
What are the key properties of cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate?
cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate has a molecular weight of 558.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylboronic acid;1-cyclopropylimidazole-4-carboxylic acid;ethyl 1-cyclopropylimidazole-4-carboxylate;ethyl 1H-imidazole-5-carboxylate is sourced from PubChem (CID 158262889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).