(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

C21H21Cl2NO3 — CID 9057631

IUPAC(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C21H21Cl2NO3/c1-21(2,3)14-7-9-15(10-8-14)27-20(26)13-11-18(25)24(12-13)17-6-4-5-16(22)19(17)23/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1
InChIKeyUNSMDFUSMZZANI-CYBMUJFWSA-N
MW406.31 g/mol
LogP5.25
Rot. Bonds3

About (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate

(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057631) has the molecular formula C21H21Cl2NO3 and a molecular weight of 406.31 g/mol. Its IUPAC name is (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057631
Molecular FormulaC21H21Cl2NO3
Molecular Weight406.31 g/mol
Exact Mass405.09
IUPAC Name(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1
InChIInChI=1S/C21H21Cl2NO3/c1-21(2,3)14-7-9-15(10-8-14)27-20(26)13-11-18(25)24(12-13)17-6-4-5-16(22)19(17)23/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1
InChIKeyUNSMDFUSMZZANI-CYBMUJFWSA-N
XLogP5.25
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.31
LogP ≤ 55.25
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

[4-(2-methylbutan-2-yl)phenyl] (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057654
(4-ethylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057637
(2-chlorophenyl) (3S)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057636
(4-bromophenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057570
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
[4-(2-methylbutan-2-yl)phenyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056947
(3,4-dimethylphenyl) (3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057592
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-phenylphenyl) (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057474
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
(2,3-dimethylphenyl) (3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057575
(4-fluorophenyl) (3R)-1-naphthalen-1-yl-5-oxopyrrolidine-3-carboxylate
CID 97310896

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057631) is (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is CC(C)(C)c1ccc(OC(=O)[C@@H]2CC(=O)N(c3cccc(Cl)c3Cl)C2)cc1.
What is the InChIKey of (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UNSMDFUSMZZANI-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21Cl2NO3/c1-21(2,3)14-7-9-15(10-8-14)27-20(26)13-11-18(25)24(12-13)17-6-4-5-16(22)19(17)23/h4-10,13H,11-12H2,1-3H3/t13-/m1/s1.
What are the key properties of (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 406.31 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) (3R)-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).