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

C18H27NO3 — CID 127037696

IUPAC1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-11-22-17-9-7-15(8-10-17)12-19-13-16(14-19)18(20)21/h7-10,16H,2-6,11-14H2,1H3,(H,20,21)
InChIKeyHBOVZSYNTFEZBX-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.55
Rot. Bonds10

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

1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 127037696) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID127037696
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1
InChIInChI=1S/C18H27NO3/c1-2-3-4-5-6-11-22-17-9-7-15(8-10-17)12-19-13-16(14-19)18(20)21/h7-10,16H,2-6,11-14H2,1H3,(H,20,21)
InChIKeyHBOVZSYNTFEZBX-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid (CID 127037696) is 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid is CCCCCCCOc1ccc(CN2CC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is HBOVZSYNTFEZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-2-3-4-5-6-11-22-17-9-7-15(8-10-17)12-19-13-16(14-19)18(20)21/h7-10,16H,2-6,11-14H2,1H3,(H,20,21).
What are the key properties of 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-heptoxyphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 127037696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).