2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C13H22F2N2O5 — CID 106178229

About 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 106178229) has the molecular formula C13H22F2N2O5 and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• PubChem CID: 106178229
• Molecular Formula: C13H22F2N2O5
• Molecular Weight: 324.32 g/mol
• Exact Mass: 324.15
• IUPAC Name: 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)N1CC(CC(=O)O)(NCC(F)(F)CO)C1
• InChI: InChI=1S/C13H22F2N2O5/c1-11(2,3)22-10(21)17-6-12(7-17,4-9(19)20)16-5-13(14,15)8-18/h16,18H,4-8H2,1-3H3,(H,19,20)
• InChIKey: FGERHAJJLPMSOB-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	324.32
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The IUPAC name of 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 106178229) is 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

What is the SMILES notation for 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The canonical SMILES for 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC(CC(=O)O)(NCC(F)(F)CO)C1.

What is the InChIKey of 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

The InChIKey is FGERHAJJLPMSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O5/c1-11(2,3)22-10(21)17-6-12(7-17,4-9(19)20)16-5-13(14,15)8-18/h16,18H,4-8H2,1-3H3,(H,19,20).

What are the key properties of 2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?

2-[3-[(2,2-difluoro-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 324.32 g/mol, XLogP of 0.67, 6 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-3-hydroxypropyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 106178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).