2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid

C14H17BrClNO3 — CID 116683883

IUPAC2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C14H17BrClNO3/c1-9(14(18)19)10-7-17(8-10)4-5-20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyLBECDRGBMWUTTF-UHFFFAOYSA-N
MW362.65 g/mol
LogP3.13
Rot. Bonds6

About 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid

2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid (PubChem CID 116683883) has the molecular formula C14H17BrClNO3 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
PubChem CID116683883
Molecular FormulaC14H17BrClNO3
Molecular Weight362.65 g/mol
Exact Mass361.01
IUPAC Name2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(CCOc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C14H17BrClNO3/c1-9(14(18)19)10-7-17(8-10)4-5-20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19)
InChIKeyLBECDRGBMWUTTF-UHFFFAOYSA-N
XLogP3.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-bromo-4-chlorophenoxy)ethyl]-4-ethylpiperazine
CID 973313
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
1-[2-[2-(2-bromo-4-chlorophenoxy)ethoxy]ethyl]-3-methylpiperidine;oxalic acid
CID 2935988
1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917465
(3R)-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidin-3-amine;hydrochloride
CID 119905237
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpiperazine;hydrochloride
CID 119924404
1-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]piperazine
CID 66195593
1-[2-(2-bromo-4-chlorophenoxy)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784523
3-amino-1-[2-(2-bromo-4-chlorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 107324481
[4-[2-(2-bromo-4-chlorophenoxy)ethyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114779623
1-[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one
CID 125146834
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
CID 78949293

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid (CID 116683883) is 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(CCOc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid?
The InChIKey is LBECDRGBMWUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO3/c1-9(14(18)19)10-7-17(8-10)4-5-20-13-3-2-11(16)6-12(13)15/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,18,19).
What are the key properties of 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid has a molecular weight of 362.65 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2-bromo-4-chlorophenoxy)ethyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116683883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).