(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H21Cl2NO3 — CID 9056952

IUPAC(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl2NO3/c1-12(2)16-6-4-13(3)8-19(16)27-21(26)14-9-20(25)24(11-14)18-10-15(22)5-7-17(18)23/h4-8,10,12,14H,9,11H2,1-3H3/t14-/m0/s1
InChIKeyQFMRVHLNLGFBKR-AWEZNQCLSA-N
MW406.31 g/mol
LogP5.38
Rot. Bonds4

About (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056952) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056952
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(C)C)c(OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1
InChIInChI=1S/C21H21Cl2NO3/c1-12(2)16-6-4-13(3)8-19(16)27-21(26)14-9-20(25)24(11-14)18-10-15(22)5-7-17(18)23/h4-8,10,12,14H,9,11H2,1-3H3/t14-/m0/s1
InChIKeyQFMRVHLNLGFBKR-AWEZNQCLSA-N
XLogP5.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.38
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

(5-methyl-2-propan-2-ylphenyl) (3S)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056908
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056823
(2,3-dimethylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056958
(2-methoxyphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056972
ethyl 1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50873791
(5-methyl-2-propan-2-ylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057343
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057344
(2-chlorophenyl) (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057079
[2-[(2S)-butan-2-yl]phenyl] (3R)-1-(5-chloro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056922
(2-chloro-5-methylphenyl) 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 78791620
(3R)-1-(2,5-dichlorophenyl)-N-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004637
1-(2,5-dichlorophenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113191047

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056952) is (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(C)C)c(OC(=O)[C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2)c1.
What is the InChIKey of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is QFMRVHLNLGFBKR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-12(2)16-6-4-13(3)8-19(16)27-21(26)14-9-20(25)24(11-14)18-10-15(22)5-7-17(18)23/h4-8,10,12,14H,9,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylphenyl) (3S)-1-(2,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).