3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid

C13H16N2O2 — CID 105491001

IUPAC3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)(N2Cc3ccccc3C2)C1
InChIInChI=1S/C13H16N2O2/c1-14-8-13(9-14,12(16)17)15-6-10-4-2-3-5-11(10)7-15/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyYYYUQWSPZJSEDC-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.77
Rot. Bonds2

About 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid

3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid (PubChem CID 105491001) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid
PubChem CID105491001
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)(N2Cc3ccccc3C2)C1
InChIInChI=1S/C13H16N2O2/c1-14-8-13(9-14,12(16)17)15-6-10-4-2-3-5-11(10)7-15/h2-5H,6-9H2,1H3,(H,16,17)
InChIKeyYYYUQWSPZJSEDC-UHFFFAOYSA-N
XLogP0.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1,3-dihydroisoindol-2-yl)thietane-3-carboxylic acid
CID 105496523
3-(1,3-dihydroisoindol-2-yl)-1,1-dioxothiane-3-carboxylic acid
CID 84815517
3-(azetidin-1-yl)-1-methylazetidine-3-carboxylic acid
CID 105434455
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,3-dihydroindene-2-carboxylic acid
CID 56862053
[3-(1,3-dihydroisoindol-2-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 55142370
benzoic acid;1,4-dimethylpiperazine
CID 166460840
1-(3-oxo-1H-isoindol-2-yl)cyclopropane-1-carboxylic acid
CID 166000582
5-(1,3-dihydroisoindol-2-ylmethyl)-1-methylpyrazole-3-carboxylic acid
CID 117217117
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
CID 142001874
5-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 61342915
methyl acetate;2-methyl-3,4-dihydro-1H-isoquinoline
CID 91290502
5-(1,3-dihydroisoindol-2-yl)pentanoic acid
CID 2063858

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid?
The IUPAC name of 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid (CID 105491001) is 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid?
The canonical SMILES for 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid is CN1CC(C(=O)O)(N2Cc3ccccc3C2)C1.
What is the InChIKey of 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid?
The InChIKey is YYYUQWSPZJSEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-14-8-13(9-14,12(16)17)15-6-10-4-2-3-5-11(10)7-15/h2-5H,6-9H2,1H3,(H,16,17).
What are the key properties of 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid?
3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid has a molecular weight of 232.28 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dihydroisoindol-2-yl)-1-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 105491001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).