(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

C24H28ClN3O3 — CID 96571177

IUPAC(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)28-13-16(12-22(28)30)23-26-19-9-5-6-10-20(19)27(23)14-17(29)15-31-21-11-7-4-8-18(21)25/h4-11,16-17,29H,12-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyGFTZAOSRFNCGIJ-SJORKVTESA-N
MW441.96 g/mol
LogP4.24
Rot. Bonds6

About (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one

(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (PubChem CID 96571177) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
PubChem CID96571177
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
SMILESCC(C)(C)N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O
InChIInChI=1S/C24H28ClN3O3/c1-24(2,3)28-13-16(12-22(28)30)23-26-19-9-5-6-10-20(19)27(23)14-17(29)15-31-21-11-7-4-8-18(21)25/h4-11,16-17,29H,12-15H2,1-3H3/t16-,17+/m1/s1
InChIKeyGFTZAOSRFNCGIJ-SJORKVTESA-N
XLogP4.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-tert-butyl-4-[1-(2-hydroxy-3-phenoxypropyl)benzimidazol-2-yl]pyrrolidin-2-one
CID 50751827
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2,5-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408205
(4R)-1-tert-butyl-4-[1-[(2R)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408199
(4R)-1-tert-butyl-4-[1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 27408178
(4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 27407370
(4R)-4-[1-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-chlorophenyl)pyrrolidin-2-one
CID 27407541
1-tert-butyl-4-[1-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 43841692
(4R)-1-tert-butyl-4-[1-[(2S)-3-(4-ethylphenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 96571184
1-tert-butyl-4-[1-[2-hydroxy-3-(3-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 50751633
(4S)-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407555
(4S)-4-[1-[(2R)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 27407551
(4R)-1-benzyl-4-[1-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 92902265

Frequently Asked Questions

What is the IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The IUPAC name of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one (CID 96571177) is (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The canonical SMILES for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is CC(C)(C)N1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2Cl)CC1=O.
What is the InChIKey of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
The InChIKey is GFTZAOSRFNCGIJ-SJORKVTESA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-24(2,3)28-13-16(12-22(28)30)23-26-19-9-5-6-10-20(19)27(23)14-17(29)15-31-21-11-7-4-8-18(21)25/h4-11,16-17,29H,12-15H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one?
(4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one has a molecular weight of 441.96 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-tert-butyl-4-[1-[(2S)-3-(2-chlorophenoxy)-2-hydroxypropyl]benzimidazol-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 96571177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).