[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate

C23H27ClN2O3 — CID 10093267

IUPAC[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate
SMILESCN1C(=O)[C@H]([C@@H](Cc2ccc(Cl)cc2)OC(=O)c2ccccc2)N[C@H]1C(C)(C)C
InChIInChI=1S/C23H27ClN2O3/c1-23(2,3)22-25-19(20(27)26(22)4)18(14-15-10-12-17(24)13-11-15)29-21(28)16-8-6-5-7-9-16/h5-13,18-19,22,25H,14H2,1-4H3/t18-,19+,22-/m1/s1
InChIKeySGCCIINEQNJUNO-XQBPLPMBSA-N
MW414.93 g/mol
LogP3.91
Rot. Bonds5

About [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate

[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate (PubChem CID 10093267) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate
PubChem CID10093267
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate
SMILESCN1C(=O)[C@H]([C@@H](Cc2ccc(Cl)cc2)OC(=O)c2ccccc2)N[C@H]1C(C)(C)C
InChIInChI=1S/C23H27ClN2O3/c1-23(2,3)22-25-19(20(27)26(22)4)18(14-15-10-12-17(24)13-11-15)29-21(28)16-8-6-5-7-9-16/h5-13,18-19,22,25H,14H2,1-4H3/t18-,19+,22-/m1/s1
InChIKeySGCCIINEQNJUNO-XQBPLPMBSA-N
XLogP3.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate?
The IUPAC name of [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate (CID 10093267) is [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate.
What is the SMILES notation for [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate?
The canonical SMILES for [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate is CN1C(=O)[C@H]([C@@H](Cc2ccc(Cl)cc2)OC(=O)c2ccccc2)N[C@H]1C(C)(C)C.
What is the InChIKey of [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate?
The InChIKey is SGCCIINEQNJUNO-XQBPLPMBSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-23(2,3)22-25-19(20(27)26(22)4)18(14-15-10-12-17(24)13-11-15)29-21(28)16-8-6-5-7-9-16/h5-13,18-19,22,25H,14H2,1-4H3/t18-,19+,22-/m1/s1.
What are the key properties of [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate?
[(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate has a molecular weight of 414.93 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,4S)-2-tert-butyl-1-methyl-5-oxoimidazolidin-4-yl]-2-(4-chlorophenyl)ethyl] benzoate is sourced from PubChem (CID 10093267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).