propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C15H18N2O2 — CID 6993762

IUPACpropyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyLKGPZAQFNYKISK-GFCCVEGCSA-N
MW258.32 g/mol
LogP3.06
Rot. Bonds5

About propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 6993762) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namepropyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID6993762
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Namepropyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCCCOC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m1/s1
InChIKeyLKGPZAQFNYKISK-GFCCVEGCSA-N
XLogP3.06
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 6993762) is propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CCCOC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is LKGPZAQFNYKISK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-3-9-19-15(18)14-10-16-11-17(14)12(2)13-7-5-4-6-8-13/h4-8,10-12H,3,9H2,1-2H3/t12-/m1/s1.
What are the key properties of propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 6993762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).