2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate

C17H22N2O2 — CID 177334632

IUPAC2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCc1ccc([C@@H](C)n2cncc2C(=O)OCC(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)10-21-17(20)16-9-18-11-19(16)14(4)15-7-5-13(3)6-8-15/h5-9,11-12,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyGRQADIZSERRXCL-CQSZACIVSA-N
MW286.38 g/mol
LogP3.61
Rot. Bonds5

About 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate

2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate (PubChem CID 177334632) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
PubChem CID177334632
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate
SMILESCc1ccc([C@@H](C)n2cncc2C(=O)OCC(C)C)cc1
InChIInChI=1S/C17H22N2O2/c1-12(2)10-21-17(20)16-9-18-11-19(16)14(4)15-7-5-13(3)6-8-15/h5-9,11-12,14H,10H2,1-4H3/t14-/m1/s1
InChIKeyGRQADIZSERRXCL-CQSZACIVSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The IUPAC name of 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate (CID 177334632) is 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate is Cc1ccc([C@@H](C)n2cncc2C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
The InChIKey is GRQADIZSERRXCL-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12(2)10-21-17(20)16-9-18-11-19(16)14(4)15-7-5-13(3)6-8-15/h5-9,11-12,14H,10H2,1-4H3/t14-/m1/s1.
What are the key properties of 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate?
2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[(1R)-1-(4-methylphenyl)ethyl]imidazole-4-carboxylate is sourced from PubChem (CID 177334632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).