2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid

C15H18Cl2FNO3 — CID 67122966

IUPAC2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)O
InChIInChI=1S/C15H18Cl2FNO3/c1-2-4-15(5-3-6-19(15)14(21)22)13(20)9-7-10(16)12(17)11(18)8-9/h7-8,13,20H,2-6H2,1H3,(H,21,22)
InChIKeyULPBEEGUYQZARL-UHFFFAOYSA-N
MW350.22 g/mol
LogP4.48
Rot. Bonds4

About 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid

2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid (PubChem CID 67122966) has the molecular formula C15H18Cl2FNO3 and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid
PubChem CID67122966
Molecular FormulaC15H18Cl2FNO3
Molecular Weight350.22 g/mol
Exact Mass349.06
IUPAC Name2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid
SMILESCCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)O
InChIInChI=1S/C15H18Cl2FNO3/c1-2-4-15(5-3-6-19(15)14(21)22)13(20)9-7-10(16)12(17)11(18)8-9/h7-8,13,20H,2-6H2,1H3,(H,21,22)
InChIKeyULPBEEGUYQZARL-UHFFFAOYSA-N
XLogP4.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid (CID 67122966) is 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid is CCCC1(C(O)c2cc(F)c(Cl)c(Cl)c2)CCCN1C(=O)O.
What is the InChIKey of 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid?
The InChIKey is ULPBEEGUYQZARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2FNO3/c1-2-4-15(5-3-6-19(15)14(21)22)13(20)9-7-10(16)12(17)11(18)8-9/h7-8,13,20H,2-6H2,1H3,(H,21,22).
What are the key properties of 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid?
2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid has a molecular weight of 350.22 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichloro-5-fluorophenyl)-hydroxymethyl]-2-propylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67122966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).