1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid

C13H16N2O3 — CID 114484630

IUPAC1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(C(N)=O)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C13H16N2O3/c1-8-4-9(12(14)16)2-3-10(8)5-15-6-11(7-15)13(17)18/h2-4,11H,5-7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyTZYSUPRETYRXSI-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.61
Rot. Bonds4

About 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid

1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid (PubChem CID 114484630) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
PubChem CID114484630
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
SMILESCc1cc(C(N)=O)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C13H16N2O3/c1-8-4-9(12(14)16)2-3-10(8)5-15-6-11(7-15)13(17)18/h2-4,11H,5-7H2,1H3,(H2,14,16)(H,17,18)
InChIKeyTZYSUPRETYRXSI-UHFFFAOYSA-N
XLogP0.61
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-carbamoyl-2-methylphenyl)methyl]azetidin-3-yl]acetic acid
CID 114484637
1-[[4-(N-hydroxy-N'-methylcarbamimidoyl)-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 144808632
4-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]-3-methylbenzamide
CID 114485293
1-[(4-carbamoyl-2-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 114484309
4-[[3-(1-aminoethyl)piperidin-1-yl]methyl]-3-methylbenzamide
CID 114484857
3-methyl-4-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzamide
CID 114484796
1-[(3-methyl-4-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 130877844
1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
4-[(3,5-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481702
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
1-[(5-carbamoyl-2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 43440688
1-[(4-carbamothioyl-2-methylphenyl)methyl]piperidine-4-carboxamide
CID 114481694

Frequently Asked Questions

What is the IUPAC name of 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid (CID 114484630) is 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid is Cc1cc(C(N)=O)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid?
The InChIKey is TZYSUPRETYRXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8-4-9(12(14)16)2-3-10(8)5-15-6-11(7-15)13(17)18/h2-4,11H,5-7H2,1H3,(H2,14,16)(H,17,18).
What are the key properties of 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid?
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 114484630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).