(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid

C13H16BrNO3 — CID 93049033

IUPAC(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1
InChIKeyCHTUAFNKQIMLCY-LBPRGKRZSA-N
MW314.18 g/mol
LogP2.38
Rot. Bonds5

About (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 93049033) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID93049033
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C13H16BrNO3/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1
InChIKeyCHTUAFNKQIMLCY-LBPRGKRZSA-N
XLogP2.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid (CID 93049033) is (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1CCOc1cccc(Br)c1.
What is the InChIKey of (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CHTUAFNKQIMLCY-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16BrNO3/c14-10-3-1-4-11(9-10)18-8-7-15-6-2-5-12(15)13(16)17/h1,3-4,9,12H,2,5-8H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3-bromophenoxy)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 93049033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).