1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C14H17Cl2NO2 — CID 79383025

IUPAC1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1cc(Cl)ccc1Cl)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H17Cl2NO2/c1-8-11(14(18)19)5-6-17(8)9(2)12-7-10(15)3-4-13(12)16/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19)
InChIKeyDQALROWSFQCJEL-UHFFFAOYSA-N
MW302.20 g/mol
LogP3.85
Rot. Bonds3

About 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383025) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383025
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1cc(Cl)ccc1Cl)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H17Cl2NO2/c1-8-11(14(18)19)5-6-17(8)9(2)12-7-10(15)3-4-13(12)16/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19)
InChIKeyDQALROWSFQCJEL-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79383025) is 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is CC(c1cc(Cl)ccc1Cl)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DQALROWSFQCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c1-8-11(14(18)19)5-6-17(8)9(2)12-7-10(15)3-4-13(12)16/h3-4,7-9,11H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 302.20 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dichlorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).