2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid

C13H25FN2O2 — CID 162475423

IUPAC2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC(F)CN(C(C)(C)C)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)16-7-10(5-11(14)8-16)6-15(4)9-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyNCRLIYNMPYDFTM-UHFFFAOYSA-N
MW260.35 g/mol
LogP1.46
Rot. Bonds4

About 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid

2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid (PubChem CID 162475423) has the molecular formula C13H25FN2O2 and a molecular weight of 260.35 g/mol. Its IUPAC name is 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid
PubChem CID162475423
Molecular FormulaC13H25FN2O2
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Name2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)CC1CC(F)CN(C(C)(C)C)C1
InChIInChI=1S/C13H25FN2O2/c1-13(2,3)16-7-10(5-11(14)8-16)6-15(4)9-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyNCRLIYNMPYDFTM-UHFFFAOYSA-N
XLogP1.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.46
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-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid (CID 162475423) is 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid is CN(CC(=O)O)CC1CC(F)CN(C(C)(C)C)C1.
What is the InChIKey of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid?
The InChIKey is NCRLIYNMPYDFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25FN2O2/c1-13(2,3)16-7-10(5-11(14)8-16)6-15(4)9-12(17)18/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid?
2-[(1-tert-butyl-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid has a molecular weight of 260.35 g/mol, XLogP of 1.46, 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-5-fluoropiperidin-3-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 162475423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).