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

C12H23FN2O2 — CID 153412246

IUPAC2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(C)(C)C)CC1F
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(10(13)7-15)5-14(4)8-11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyMLPRAASTMVLCTH-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.07
Rot. Bonds4

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

2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid (PubChem CID 153412246) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
PubChem CID153412246
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CN(C(C)(C)C)CC1F
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(10(13)7-15)5-14(4)8-11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyMLPRAASTMVLCTH-UHFFFAOYSA-N
XLogP1.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 51.07
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-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid (CID 153412246) is 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CN(C(C)(C)C)CC1F.
What is the InChIKey of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
The InChIKey is MLPRAASTMVLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(10(13)7-15)5-14(4)8-11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17).
What are the key properties of 2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid?
2-[(1-tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.07, 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-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 153412246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).