[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H22ClNO3 — CID 9057055

IUPAC[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClNO3/c1-3-14(2)18-9-4-5-10-19(18)26-21(25)15-11-20(24)23(13-15)17-8-6-7-16(22)12-17/h4-10,12,14-15H,3,11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyCSDYVPHQFYHRGY-HUUCEWRRSA-N
MW371.86 g/mol
LogP4.81
Rot. Bonds5

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

[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057055) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057055
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC[C@@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H22ClNO3/c1-3-14(2)18-9-4-5-10-19(18)26-21(25)15-11-20(24)23(13-15)17-8-6-7-16(22)12-17/h4-10,12,14-15H,3,11,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyCSDYVPHQFYHRGY-HUUCEWRRSA-N
XLogP4.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 54.81
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-[(2S)-butan-2-yl]phenyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056801
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(2-chlorophenyl) (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057050
(2-chlorophenyl) (3R)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056891
(2,6-dimethylphenyl) (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057061
(2,4-dichlorophenyl)methyl (3R)-1-[2-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 7908687
2,2,2-trifluoroethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 71572693
(4-cyano-2-methoxyphenyl) 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 43059595
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
(3S)-N-[2-[(2S)-butan-2-yl]phenyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9376758
(2-methoxyphenyl) (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057233

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057055) is [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CC[C@@H](C)c1ccccc1OC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is CSDYVPHQFYHRGY-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-3-14(2)18-9-4-5-10-19(18)26-21(25)15-11-20(24)23(13-15)17-8-6-7-16(22)12-17/h4-10,12,14-15H,3,11,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 371.86 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-butan-2-yl]phenyl] (3R)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).