2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid

C12H22F2N2O2 — CID 153412235

IUPAC2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C12H22F2N2O2/c1-11(2,3)16-6-9(12(13,14)8-16)5-15(4)7-10(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyJHHJVQAFYUDKDY-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.37
Rot. Bonds4

About 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid

2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid (PubChem CID 153412235) has the molecular formula C12H22F2N2O2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
PubChem CID153412235
Molecular FormulaC12H22F2N2O2
Molecular Weight264.32 g/mol
Exact Mass264.16
IUPAC Name2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(C)(C)C)CC1(F)F
InChIInChI=1S/C12H22F2N2O2/c1-11(2,3)16-6-9(12(13,14)8-16)5-15(4)7-10(17)18/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyJHHJVQAFYUDKDY-UHFFFAOYSA-N
XLogP1.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid (CID 153412235) is 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(C(C)(C)C)CC1(F)F.
What is the InChIKey of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The InChIKey is JHHJVQAFYUDKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O2/c1-11(2,3)16-6-9(12(13,14)8-16)5-15(4)7-10(17)18/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butyl-4,4-difluoropyrrolidin-3-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 153412235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).