(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid

C14H18ClNO3 — CID 54580821

IUPAC(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
SMILESCCCN1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-6-16-9-12(8-13(16)14(17)18)19-11-5-3-4-10(15)7-11/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyUZEDYVYYXCCMLX-STQMWFEESA-N
MW283.75 g/mol
LogP2.66
Rot. Bonds5

About (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid

(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid (PubChem CID 54580821) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
PubChem CID54580821
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid
SMILESCCCN1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-6-16-9-12(8-13(16)14(17)18)19-11-5-3-4-10(15)7-11/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyUZEDYVYYXCCMLX-STQMWFEESA-N
XLogP2.66
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid (CID 54580821) is (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid is CCCN1C[C@@H](Oc2cccc(Cl)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid?
The InChIKey is UZEDYVYYXCCMLX-STQMWFEESA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-6-16-9-12(8-13(16)14(17)18)19-11-5-3-4-10(15)7-11/h3-5,7,12-13H,2,6,8-9H2,1H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid?
(2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid has a molecular weight of 283.75 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(3-chlorophenoxy)-1-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54580821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).