3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid

C12H13BrClNO3 — CID 129020653

IUPAC3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cccc(Br)c2Cl)C1
InChIInChI=1S/C12H13BrClNO3/c13-9-2-1-3-10(11(9)14)18-7-8-4-5-15(6-8)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyOSCBCKXLMXXVCT-UHFFFAOYSA-N
MW334.60 g/mol
LogP3.48
Rot. Bonds3

About 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid

3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid (PubChem CID 129020653) has the molecular formula C12H13BrClNO3 and a molecular weight of 334.60 g/mol. Its IUPAC name is 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
PubChem CID129020653
Molecular FormulaC12H13BrClNO3
Molecular Weight334.60 g/mol
Exact Mass332.98
IUPAC Name3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(COc2cccc(Br)c2Cl)C1
InChIInChI=1S/C12H13BrClNO3/c13-9-2-1-3-10(11(9)14)18-7-8-4-5-15(6-8)12(16)17/h1-3,8H,4-7H2,(H,16,17)
InChIKeyOSCBCKXLMXXVCT-UHFFFAOYSA-N
XLogP3.48
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.60
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[2-(3-bromo-2-methylphenoxy)ethyl]pyrrolidine-1-carboxylic acid
CID 170322039
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716
(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 67537426
4-[(2-acetylphenoxy)methyl]piperidine-1-carboxylic acid
CID 68604731
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
4-[(3-amino-2-cyanophenoxy)methyl]piperidine-1-carboxylic acid
CID 66746354
(3R)-3-(3-phenylpropoxymethyl)pyrrolidine-1-carboxylic acid
CID 68612024
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
3-[(4-amino-2,2-dioxo-1H-2λ6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidine-1-carboxylic acid
CID 175335250
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
3-[(2-chlorophenoxy)methyl]azetidine-1-carboxamide
CID 57305157

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid (CID 129020653) is 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(COc2cccc(Br)c2Cl)C1.
What is the InChIKey of 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is OSCBCKXLMXXVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO3/c13-9-2-1-3-10(11(9)14)18-7-8-4-5-15(6-8)12(16)17/h1-3,8H,4-7H2,(H,16,17).
What are the key properties of 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid?
3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 334.60 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2-chlorophenoxy)methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 129020653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).