1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid

C14H15N3O2 — CID 166452538

IUPAC1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C14H15N3O2/c18-14(19)12-8-17(9-12)13-3-1-11(2-4-13)7-16-6-5-15-10-16/h1-6,10,12H,7-9H2,(H,18,19)
InChIKeyKWSSRWZYEIUGAJ-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.45
Rot. Bonds4

About 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid

1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid (PubChem CID 166452538) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
PubChem CID166452538
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(c2ccc(Cn3ccnc3)cc2)C1
InChIInChI=1S/C14H15N3O2/c18-14(19)12-8-17(9-12)13-3-1-11(2-4-13)7-16-6-5-15-10-16/h1-6,10,12H,7-9H2,(H,18,19)
InChIKeyKWSSRWZYEIUGAJ-UHFFFAOYSA-N
XLogP1.45
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[4-(imidazol-1-ylmethyl)phenyl]methyl hydrogen carbonate
CID 137392132
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
[3-(hydroxymethyl)azetidin-1-yl]-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 121105751
2-[4-(imidazol-1-ylmethyl)phenoxy]acetic acid
CID 12870444
(2R)-1-[4-(imidazol-1-ylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371177
(4-hydroxyphenyl)-[4-(imidazol-1-ylmethyl)phenyl]methanone
CID 171357643
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 134034995
[1-[5-(imidazol-1-ylmethyl)-2-pyridinyl]piperidin-3-yl]-phenylmethanone
CID 70723601
N-cyclopentyl-4-(imidazol-1-ylmethyl)benzamide
CID 43918576
sodium;hydride;(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 173012997
4-(imidazol-1-ylmethyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 94013658

Frequently Asked Questions

What is the IUPAC name of 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid (CID 166452538) is 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid is O=C(O)C1CN(c2ccc(Cn3ccnc3)cc2)C1.
What is the InChIKey of 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid?
The InChIKey is KWSSRWZYEIUGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c18-14(19)12-8-17(9-12)13-3-1-11(2-4-13)7-16-6-5-15-10-16/h1-6,10,12H,7-9H2,(H,18,19).
What are the key properties of 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid?
1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(imidazol-1-ylmethyl)phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 166452538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).