(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13BrClNO2 — CID 119914283

IUPAC(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO2/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyFMSOBBFATUBYFJ-LLVKDONJSA-N
MW318.60 g/mol
LogP3.15
Rot. Bonds3

About (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 119914283) has the molecular formula C12H13BrClNO2 and a molecular weight of 318.60 g/mol. Its IUPAC name is (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID119914283
Molecular FormulaC12H13BrClNO2
Molecular Weight318.60 g/mol
Exact Mass316.98
IUPAC Name(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1Cc1ccc(Cl)cc1Br
InChIInChI=1S/C12H13BrClNO2/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1
InChIKeyFMSOBBFATUBYFJ-LLVKDONJSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
(2R)-1-[(2-bromophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 170899024
1-[(4-chloro-2-nitrophenyl)methyl]piperidine-2-carboxylic acid
CID 62101778
(2R)-1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914292
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908716
(2R)-1-[(2,5-dichlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038253
1-[(2-amino-3,5-dibromophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036635
(2R)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 94333083
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3581738
(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 96661922

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 119914283) is (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1Cc1ccc(Cl)cc1Br.
What is the InChIKey of (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FMSOBBFATUBYFJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13BrClNO2/c13-10-6-9(14)4-3-8(10)7-15-5-1-2-11(15)12(16)17/h3-4,6,11H,1-2,5,7H2,(H,16,17)/t11-/m1/s1.
What are the key properties of (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.60 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2-bromo-4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119914283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).