1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid

C16H23NO3 — CID 59451870

IUPAC1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)7-8-20-15-5-3-13(4-6-15)9-17-10-14(11-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyDYYJMZJVDUIBGB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.63
Rot. Bonds7

About 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 59451870) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID59451870
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCC(C)CCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C16H23NO3/c1-12(2)7-8-20-15-5-3-13(4-6-15)9-17-10-14(11-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyDYYJMZJVDUIBGB-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid (CID 59451870) is 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid is CC(C)CCOc1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is DYYJMZJVDUIBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(2)7-8-20-15-5-3-13(4-6-15)9-17-10-14(11-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 59451870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).