[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate

C16H18ClN3O3 — CID 97057313

IUPAC[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCC(=O)NC[C@@H](C)OC(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C
InChIInChI=1S/C16H18ClN3O3/c1-9(8-18-11(3)21)23-16(22)14-10(2)19-15(20-14)12-5-4-6-13(17)7-12/h4-7,9H,8H2,1-3H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyHKFLNIUPWBMEOT-SECBINFHSA-N
MW335.79 g/mol
LogP2.72
Rot. Bonds5

About [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate

[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate (PubChem CID 97057313) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
PubChem CID97057313
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate
SMILESCC(=O)NC[C@@H](C)OC(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C
InChIInChI=1S/C16H18ClN3O3/c1-9(8-18-11(3)21)23-16(22)14-10(2)19-15(20-14)12-5-4-6-13(17)7-12/h4-7,9H,8H2,1-3H3,(H,18,21)(H,19,20)/t9-/m1/s1
InChIKeyHKFLNIUPWBMEOT-SECBINFHSA-N
XLogP2.72
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The IUPAC name of [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate (CID 97057313) is [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate.
What is the SMILES notation for [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The canonical SMILES for [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate is CC(=O)NC[C@@H](C)OC(=O)c1nc(-c2cccc(Cl)c2)[nH]c1C.
What is the InChIKey of [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
The InChIKey is HKFLNIUPWBMEOT-SECBINFHSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-9(8-18-11(3)21)23-16(22)14-10(2)19-15(20-14)12-5-4-6-13(17)7-12/h4-7,9H,8H2,1-3H3,(H,18,21)(H,19,20)/t9-/m1/s1.
What are the key properties of [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate?
[(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate has a molecular weight of 335.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-acetamidopropan-2-yl] 2-(3-chlorophenyl)-5-methyl-1H-imidazole-4-carboxylate is sourced from PubChem (CID 97057313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).