trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

C19H21N3O2 — CID 129168026

IUPACtrans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCC(C#N)C[C@@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C19H21N3O2/c1-3-14(11-20)9-15-10-19(15,18(23)24-2)17-12-22(13-21-17)16-7-5-4-6-8-16/h4-8,12-15H,3,9-10H2,1-2H3/t14?,15-,19-/m1/s1
InChIKeyOYEDTMMLHMUSEI-PQYJZYHDSA-N
MW323.40 g/mol
LogP3.24
Rot. Bonds6

About trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate

trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (PubChem CID 129168026) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
PubChem CID129168026
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Nametrans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate
SMILESCCC(C#N)C[C@@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1
InChIInChI=1S/C19H21N3O2/c1-3-14(11-20)9-15-10-19(15,18(23)24-2)17-12-22(13-21-17)16-7-5-4-6-8-16/h4-8,12-15H,3,9-10H2,1-2H3/t14?,15-,19-/m1/s1
InChIKeyOYEDTMMLHMUSEI-PQYJZYHDSA-N
XLogP3.24
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate (CID 129168026) is trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is CCC(C#N)C[C@@H]1C[C@]1(C(=O)OC)c1cn(-c2ccccc2)cn1.
What is the InChIKey of trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
The InChIKey is OYEDTMMLHMUSEI-PQYJZYHDSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-3-14(11-20)9-15-10-19(15,18(23)24-2)17-12-22(13-21-17)16-7-5-4-6-8-16/h4-8,12-15H,3,9-10H2,1-2H3/t14?,15-,19-/m1/s1.
What are the key properties of trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate?
trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2R)-2-(2-cyanobutyl)-1-(1-phenylimidazol-4-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 129168026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).