3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

C13H15NO4 — CID 57415849

IUPAC3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyYLHQFJUQCHLXKT-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.73
Rot. Bonds3

About 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (PubChem CID 57415849) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
PubChem CID57415849
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16)
InChIKeyYLHQFJUQCHLXKT-UHFFFAOYSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (CID 57415849) is 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is CC1(C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is YLHQFJUQCHLXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(11(15)16)8-14(9-13)12(17)18-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,15,16).
What are the key properties of 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 57415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).