(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid

C12H12BrNO3 — CID 42256524

IUPAC(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyMVRSZMRZARVISV-JTQLQIEISA-N
MW298.14 g/mol
LogP2.14
Rot. Bonds2

About (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 42256524) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID42256524
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1
InChIKeyMVRSZMRZARVISV-JTQLQIEISA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid (CID 42256524) is (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)c1ccccc1Br.
What is the InChIKey of (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MVRSZMRZARVISV-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12BrNO3/c13-9-5-2-1-4-8(9)11(15)14-7-3-6-10(14)12(16)17/h1-2,4-5,10H,3,6-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 298.14 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 42256524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).