methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate

C13H20N2O2 — CID 116880459

IUPACmethyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate
SMILESCOC(=O)CCc1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyDSSCTYQOQZBLLX-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.56
Rot. Bonds4

About methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate

methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate (PubChem CID 116880459) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate
PubChem CID116880459
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Namemethyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate
SMILESCOC(=O)CCc1ncc(C2CCCCC2)[nH]1
InChIInChI=1S/C13H20N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,14,15)
InChIKeyDSSCTYQOQZBLLX-UHFFFAOYSA-N
XLogP2.56
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate?
The IUPAC name of methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate (CID 116880459) is methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate.
What is the SMILES notation for methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate?
The canonical SMILES for methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate is COC(=O)CCc1ncc(C2CCCCC2)[nH]1.
What is the InChIKey of methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate?
The InChIKey is DSSCTYQOQZBLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-13(16)8-7-12-14-9-11(15-12)10-5-3-2-4-6-10/h9-10H,2-8H2,1H3,(H,14,15).
What are the key properties of methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate?
methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate has a molecular weight of 236.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyclohexyl-1H-imidazol-2-yl)propanoate is sourced from PubChem (CID 116880459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).