[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C22H24ClNO3 — CID 9056801

IUPAC[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C22H24ClNO3/c1-4-14(2)18-7-5-6-8-20(18)27-22(26)16-11-21(25)24(13-16)17-10-9-15(3)19(23)12-17/h5-10,12,14,16H,4,11,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyFZGHRDMTYJWWCS-GOEBONIOSA-N
MW385.89 g/mol
LogP5.12
Rot. Bonds5

About [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056801) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056801
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1
InChIInChI=1S/C22H24ClNO3/c1-4-14(2)18-7-5-6-8-20(18)27-22(26)16-11-21(25)24(13-16)17-10-9-15(3)19(23)12-17/h5-10,12,14,16H,4,11,13H2,1-3H3/t14-,16+/m0/s1
InChIKeyFZGHRDMTYJWWCS-GOEBONIOSA-N
XLogP5.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(4-phenylphenyl) (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056799
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067807
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
ethyl (3S)-1-[(3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 9352146
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
(2-chlorophenyl) (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057079
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411257
(3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075786
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(4-methoxycarbonylphenyl) (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056794

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056801) is [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CC[C@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1.
What is the InChIKey of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is FZGHRDMTYJWWCS-GOEBONIOSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-4-14(2)18-7-5-6-8-20(18)27-22(26)16-11-21(25)24(13-16)17-10-9-15(3)19(23)12-17/h5-10,12,14,16H,4,11,13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 385.89 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).