(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18ClNO3 — CID 9057607

IUPAC(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1N1C[C@H](C(=O)Oc2ccccc2Cl)CC1=O
InChIInChI=1S/C19H18ClNO3/c1-12-6-5-7-13(2)18(12)21-11-14(10-17(21)22)19(23)24-16-9-4-3-8-15(16)20/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyMLJHZQOZQYZYJG-CQSZACIVSA-N
MW343.81 g/mol
LogP3.92
Rot. Bonds3

About (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057607) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057607
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1cccc(C)c1N1C[C@H](C(=O)Oc2ccccc2Cl)CC1=O
InChIInChI=1S/C19H18ClNO3/c1-12-6-5-7-13(2)18(12)21-11-14(10-17(21)22)19(23)24-16-9-4-3-8-15(16)20/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1
InChIKeyMLJHZQOZQYZYJG-CQSZACIVSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.92
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-acetylphenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057617
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
(2-chlorophenyl) (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057636
(2-chlorophenyl) (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057079
(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-chlorophenyl) (3R)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 9057249
1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 4739040
(2,3-dimethylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056958
(2-chlorophenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 26096521
[(2S)-1-oxo-1-phenylpropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004235
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (3S)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004241

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057607) is (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1cccc(C)c1N1C[C@H](C(=O)Oc2ccccc2Cl)CC1=O.
What is the InChIKey of (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MLJHZQOZQYZYJG-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-12-6-5-7-13(2)18(12)21-11-14(10-17(21)22)19(23)24-16-9-4-3-8-15(16)20/h3-9,14H,10-11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 343.81 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) (3R)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).