cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

C17H17N3O2 — CID 71202519

IUPACcis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cn(-c3ccccc3)cn2)C[C@@H]1CCC#N
InChIInChI=1S/C17H17N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,10H2,1H3/t13-,17+/m0/s1
InChIKeyYWZXJZMXEKEDNE-SUMWQHHRSA-N
MW295.34 g/mol
LogP2.61
Rot. Bonds5

About cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 71202519) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID71202519
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Namecis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cn(-c3ccccc3)cn2)C[C@@H]1CCC#N
InChIInChI=1S/C17H17N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,10H2,1H3/t13-,17+/m0/s1
InChIKeyYWZXJZMXEKEDNE-SUMWQHHRSA-N
XLogP2.61
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (CID 71202519) is cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cn(-c3ccccc3)cn2)C[C@@H]1CCC#N.
What is the InChIKey of cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is YWZXJZMXEKEDNE-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-22-16(21)17(10-13(17)6-5-9-18)15-11-20(12-19-15)14-7-3-2-4-8-14/h2-4,7-8,11-13H,5-6,10H2,1H3/t13-,17+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 295.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-2-(2-cyanoethyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 71202519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).