1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H17ClN2O2 — CID 44890922

IUPAC1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESNCC(c1ccc(Cl)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-9(2-4-11)12(7-15)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,15H2,(H,17,18)
InChIKeyXLMNZJVXHODAOE-UHFFFAOYSA-N
MW268.74 g/mol
LogP1.75
Rot. Bonds4

About 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 44890922) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID44890922
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESNCC(c1ccc(Cl)cc1)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H17ClN2O2/c14-11-3-1-9(2-4-11)12(7-15)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,15H2,(H,17,18)
InChIKeyXLMNZJVXHODAOE-UHFFFAOYSA-N
XLogP1.75
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 44890922) is 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid is NCC(c1ccc(Cl)cc1)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XLMNZJVXHODAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-11-3-1-9(2-4-11)12(7-15)16-6-5-10(8-16)13(17)18/h1-4,10,12H,5-8,15H2,(H,17,18).
What are the key properties of 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 268.74 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 44890922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).