2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid

C12H12F2N2O4 — CID 107142172

IUPAC2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3c(c2)OC(F)(F)O3)CNC1
InChIInChI=1S/C12H12F2N2O4/c13-12(14)19-8-2-1-7(3-9(8)20-12)16-11(4-10(17)18)5-15-6-11/h1-3,15-16H,4-6H2,(H,17,18)
InChIKeyFVUXOMQETROKTC-UHFFFAOYSA-N
MW286.23 g/mol
LogP1.24
Rot. Bonds4

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

2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid (PubChem CID 107142172) has the molecular formula C12H12F2N2O4 and a molecular weight of 286.23 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid
PubChem CID107142172
Molecular FormulaC12H12F2N2O4
Molecular Weight286.23 g/mol
Exact Mass286.08
IUPAC Name2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(Nc2ccc3c(c2)OC(F)(F)O3)CNC1
InChIInChI=1S/C12H12F2N2O4/c13-12(14)19-8-2-1-7(3-9(8)20-12)16-11(4-10(17)18)5-15-6-11/h1-3,15-16H,4-6H2,(H,17,18)
InChIKeyFVUXOMQETROKTC-UHFFFAOYSA-N
XLogP1.24
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.23
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)azetidin-3-yl]acetic acid
CID 107142143
2-[3-(3,5-difluoroanilino)azetidin-3-yl]acetic acid
CID 107142265
2-[3-[4-bromo-3-(trifluoromethyl)anilino]azetidin-3-yl]acetic acid
CID 107142772
2-[3-(1,3-benzothiazol-6-ylamino)azetidin-3-yl]acetic acid
CID 114003256
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]acetamide
CID 28577635
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-morpholin-2-ylacetamide
CID 66435503
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]-2-hydroxypropanoic acid
CID 66165080
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115584060
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943991

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid (CID 107142172) is 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid is O=C(O)CC1(Nc2ccc3c(c2)OC(F)(F)O3)CNC1.
What is the InChIKey of 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid?
The InChIKey is FVUXOMQETROKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O4/c13-12(14)19-8-2-1-7(3-9(8)20-12)16-11(4-10(17)18)5-15-6-11/h1-3,15-16H,4-6H2,(H,17,18).
What are the key properties of 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid?
2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid has a molecular weight of 286.23 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107142172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).