1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid

C16H22BrNO4 — CID 122046862

IUPAC1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCOc1c(Br)cc(CN2CC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C16H22BrNO4/c1-3-5-22-15-13(17)6-11(7-14(15)21-4-2)8-18-9-12(10-18)16(19)20/h6-7,12H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyXMHYPEUVRKGZHZ-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.15
Rot. Bonds8

About 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid

1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 122046862) has the molecular formula C16H22BrNO4 and a molecular weight of 372.26 g/mol. Its IUPAC name is 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID122046862
Molecular FormulaC16H22BrNO4
Molecular Weight372.26 g/mol
Exact Mass371.07
IUPAC Name1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCOc1c(Br)cc(CN2CC(C(=O)O)C2)cc1OCC
InChIInChI=1S/C16H22BrNO4/c1-3-5-22-15-13(17)6-11(7-14(15)21-4-2)8-18-9-12(10-18)16(19)20/h6-7,12H,3-5,8-10H2,1-2H3,(H,19,20)
InChIKeyXMHYPEUVRKGZHZ-UHFFFAOYSA-N
XLogP3.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,5-dibromophenyl)methyl]azetidine-3-carboxylic acid
CID 122046748
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
2-[[1-[(3-chloro-5-ethoxy-4-propoxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042957
1-[(4-butoxy-3-ethoxyphenyl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122125528
3-(3-bromo-5-ethoxy-4-hexoxyphenyl)propanoic acid
CID 20984999
(3-bromo-4-butoxy-5-ethoxyphenyl)methanol
CID 43627133
N-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylmethanamine
CID 29226744
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
1-[(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122036622
2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 30627665
1-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 59451825
2-[2-bromo-6-ethoxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenoxy]-N,N-dimethylacetamide
CID 75402075

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 122046862) is 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid is CCCOc1c(Br)cc(CN2CC(C(=O)O)C2)cc1OCC.
What is the InChIKey of 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is XMHYPEUVRKGZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO4/c1-3-5-22-15-13(17)6-11(7-14(15)21-4-2)8-18-9-12(10-18)16(19)20/h6-7,12H,3-5,8-10H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 372.26 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 122046862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).