2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid

C14H15N3O4 — CID 107142145

IUPAC2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid
SMILESCN1C(=O)c2ccc(NC3(CC(=O)O)CNC3)cc2C1=O
InChIInChI=1S/C14H15N3O4/c1-17-12(20)9-3-2-8(4-10(9)13(17)21)16-14(5-11(18)19)6-15-7-14/h2-4,15-16H,5-7H2,1H3,(H,18,19)
InChIKeySHYGCVQLMUEPBS-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.14
Rot. Bonds4

About 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid

2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid (PubChem CID 107142145) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid
PubChem CID107142145
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid
SMILESCN1C(=O)c2ccc(NC3(CC(=O)O)CNC3)cc2C1=O
InChIInChI=1S/C14H15N3O4/c1-17-12(20)9-3-2-8(4-10(9)13(17)21)16-14(5-11(18)19)6-15-7-14/h2-4,15-16H,5-7H2,1H3,(H,18,19)
InChIKeySHYGCVQLMUEPBS-UHFFFAOYSA-N
XLogP0.14
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid (CID 107142145) is 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid is CN1C(=O)c2ccc(NC3(CC(=O)O)CNC3)cc2C1=O.
What is the InChIKey of 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid?
The InChIKey is SHYGCVQLMUEPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-17-12(20)9-3-2-8(4-10(9)13(17)21)16-14(5-11(18)19)6-15-7-14/h2-4,15-16H,5-7H2,1H3,(H,18,19).
What are the key properties of 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid?
2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid has a molecular weight of 289.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).