5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid

C19H22Cl3NO3 — CID 172765352

IUPAC5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCCC2)N1C(=O)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl3NO3/c20-12-8-14(21)13(15(22)9-12)10-18(24)23-16(6-7-17(23)19(25)26)11-4-2-1-3-5-11/h8-9,11,16-17H,1-7,10H2,(H,25,26)
InChIKeyMFVADDLPFAONJR-UHFFFAOYSA-N
MW418.75 g/mol
LogP5.21
Rot. Bonds4

About 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid

5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 172765352) has the molecular formula C19H22Cl3NO3 and a molecular weight of 418.75 g/mol. Its IUPAC name is 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID172765352
Molecular FormulaC19H22Cl3NO3
Molecular Weight418.75 g/mol
Exact Mass417.07
IUPAC Name5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(C2CCCCC2)N1C(=O)Cc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C19H22Cl3NO3/c20-12-8-14(21)13(15(22)9-12)10-18(24)23-16(6-7-17(23)19(25)26)11-4-2-1-3-5-11/h8-9,11,16-17H,1-7,10H2,(H,25,26)
InChIKeyMFVADDLPFAONJR-UHFFFAOYSA-N
XLogP5.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.75
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid (CID 172765352) is 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(C2CCCCC2)N1C(=O)Cc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is MFVADDLPFAONJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl3NO3/c20-12-8-14(21)13(15(22)9-12)10-18(24)23-16(6-7-17(23)19(25)26)11-4-2-1-3-5-11/h8-9,11,16-17H,1-7,10H2,(H,25,26).
What are the key properties of 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid?
5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 418.75 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-1-[2-(2,4,6-trichlorophenyl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172765352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).