2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid

C9H16F2N2O2 — CID 154964361

IUPAC2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C)CC1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-12(5-8(14)15)3-7-4-13(2)6-9(7,10)11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyGEALYBJHLQFJEK-UHFFFAOYSA-N
MW222.23 g/mol
LogP0.20
Rot. Bonds4

About 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid

2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid (PubChem CID 154964361) has the molecular formula C9H16F2N2O2 and a molecular weight of 222.23 g/mol. Its IUPAC name is 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid
PubChem CID154964361
Molecular FormulaC9H16F2N2O2
Molecular Weight222.23 g/mol
Exact Mass222.12
IUPAC Name2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C)CC1(F)F
InChIInChI=1S/C9H16F2N2O2/c1-12(5-8(14)15)3-7-4-13(2)6-9(7,10)11/h7H,3-6H2,1-2H3,(H,14,15)
InChIKeyGEALYBJHLQFJEK-UHFFFAOYSA-N
XLogP0.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid (CID 154964361) is 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(C)CC1(F)F.
What is the InChIKey of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid?
The InChIKey is GEALYBJHLQFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2/c1-12(5-8(14)15)3-7-4-13(2)6-9(7,10)11/h7H,3-6H2,1-2H3,(H,14,15).
What are the key properties of 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid?
2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid has a molecular weight of 222.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoro-1-methylpyrrolidin-3-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 154964361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).