1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid

C18H17ClFNO2 — CID 67202827

IUPAC1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23)
InChIKeyCZCLJUIUJDGBPW-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.78
Rot. Bonds4

About 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid

1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 67202827) has the molecular formula C18H17ClFNO2 and a molecular weight of 333.79 g/mol. Its IUPAC name is 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID67202827
Molecular FormulaC18H17ClFNO2
Molecular Weight333.79 g/mol
Exact Mass333.09
IUPAC Name1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1
InChIInChI=1S/C18H17ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23)
InChIKeyCZCLJUIUJDGBPW-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 67202827) is 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccccc2)CC1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CZCLJUIUJDGBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23).
What are the key properties of 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid?
1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 333.79 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67202827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).