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

C12H23FN2O2 — CID 153412224

IUPAC2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC(F)CN1C(C)(C)C
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(13)5-10(15)7-14(4)8-11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyOBIFPDFYERCLFT-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.21
Rot. Bonds4

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

2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid (PubChem CID 153412224) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
PubChem CID153412224
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC(F)CN1C(C)(C)C
InChIInChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(13)5-10(15)7-14(4)8-11(16)17/h9-10H,5-8H2,1-4H3,(H,16,17)
InChIKeyOBIFPDFYERCLFT-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[(4-Fluoro-1-propan-2-ylpyrrolidin-3-yl)methyl-methylamino]acetic acid
CID 139341792
2-[(4,4-Difluoro-1-propan-2-ylpyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 139341843
2-[(4-Fluoro-1-methylpyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 139341845
2-[(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 153412195
2-[(1-Tert-butyl-4-fluoropyrrolidin-3-yl)methyl-methylamino]acetic acid
CID 153412246
2-[(1-Tert-butyl-5-fluoropiperidin-2-yl)methyl-methylamino]acetic acid
CID 154623203
2-[(4,4-Difluoro-1-methylpyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 155049739
2-[(3-Fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 172334260
2-[(4-Fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid
CID 172334626
2-[(1-Methylpyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266038
2-[(1-Propan-2-ylpyrrolidin-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266263
3,3,3-Trifluoro-2-methyl-2-(2-methylpyrrolidin-1-yl)propanoic acid
CID 79801023

Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid (CID 153412224) is 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CC(F)CN1C(C)(C)C.
What is the InChIKey of 2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid?
The InChIKey is OBIFPDFYERCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-12(2,3)15-6-9(13)5-10(15)7-14(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-2-yl)methyl-methylamino]acetic acid?
2-[(1-tert-butyl-4-fluoropyrrolidin-2-yl)methyl-methylamino]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.21, 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-2-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 153412224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).