1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C28H28ClNO3 — CID 141378961

IUPAC1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1
InChIInChI=1S/C28H28ClNO3/c1-28(2,3)19-13-14-20(18-9-5-4-6-10-18)22(17-19)26(31)30-24(15-16-25(30)27(32)33)21-11-7-8-12-23(21)29/h4-14,17,24-25H,15-16H2,1-3H3,(H,32,33)
InChIKeyMTBRQUPWRGBRPY-UHFFFAOYSA-N
MW461.99 g/mol
LogP6.74
Rot. Bonds4

About 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 141378961) has the molecular formula C28H28ClNO3 and a molecular weight of 461.99 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID141378961
Molecular FormulaC28H28ClNO3
Molecular Weight461.99 g/mol
Exact Mass461.18
IUPAC Name1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1
InChIInChI=1S/C28H28ClNO3/c1-28(2,3)19-13-14-20(18-9-5-4-6-10-18)22(17-19)26(31)30-24(15-16-25(30)27(32)33)21-11-7-8-12-23(21)29/h4-14,17,24-25H,15-16H2,1-3H3,(H,32,33)
InChIKeyMTBRQUPWRGBRPY-UHFFFAOYSA-N
XLogP6.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.99
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 141378961) is 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is CC(C)(C)c1ccc(-c2ccccc2)c(C(=O)N2C(C(=O)O)CCC2c2ccccc2Cl)c1.
What is the InChIKey of 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MTBRQUPWRGBRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClNO3/c1-28(2,3)19-13-14-20(18-9-5-4-6-10-18)22(17-19)26(31)30-24(15-16-25(30)27(32)33)21-11-7-8-12-23(21)29/h4-14,17,24-25H,15-16H2,1-3H3,(H,32,33).
What are the key properties of 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 6.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-phenylbenzoyl)-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 141378961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).