[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24ClNO4 — CID 9056922

IUPAC[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H24ClNO4/c1-4-14(2)17-7-5-6-8-19(17)28-22(26)15-11-21(25)24(13-15)18-12-16(23)9-10-20(18)27-3/h5-10,12,14-15H,4,11,13H2,1-3H3/t14-,15+/m0/s1
InChIKeyNQEHHBTZEAGACA-LSDHHAIUSA-N
MW401.89 g/mol
LogP4.82
Rot. Bonds6

About [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056922) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056922
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C22H24ClNO4/c1-4-14(2)17-7-5-6-8-19(17)28-22(26)15-11-21(25)24(13-15)18-12-16(23)9-10-20(18)27-3/h5-10,12,14-15H,4,11,13H2,1-3H3/t14-,15+/m0/s1
InChIKeyNQEHHBTZEAGACA-LSDHHAIUSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057055
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056801
(2,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908687
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056908
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
(3S)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(2,4-dichlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 7927985
[2-(azocan-1-yl)-2-oxoethyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8588902
(4-cyano-2-methoxyphenyl) 1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55330205
(3R)-1-[2-[(2S)-butan-2-yl]phenyl]-N-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40602516
(5-acetyl-2-methoxyphenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908582
(3,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908667

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056922) is [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NQEHHBTZEAGACA-LSDHHAIUSA-N. The full InChI is InChI=1S/C22H24ClNO4/c1-4-14(2)17-7-5-6-8-19(17)28-22(26)15-11-21(25)24(13-15)18-12-16(23)9-10-20(18)27-3/h5-10,12,14-15H,4,11,13H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 401.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).