2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid

C12H23FN2O2 — CID 139341642

IUPAC2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid
SMILESCC(C)N1CCC(CN(C)CC(=O)O)C(F)C1
InChIInChI=1S/C12H23FN2O2/c1-9(2)15-5-4-10(11(13)7-15)6-14(3)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyHBERUXNQGKZZTB-UHFFFAOYSA-N
MW246.33 g/mol
LogP1.07
Rot. Bonds5

About 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid

2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid (PubChem CID 139341642) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid
PubChem CID139341642
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid
SMILESCC(C)N1CCC(CN(C)CC(=O)O)C(F)C1
InChIInChI=1S/C12H23FN2O2/c1-9(2)15-5-4-10(11(13)7-15)6-14(3)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyHBERUXNQGKZZTB-UHFFFAOYSA-N
XLogP1.07
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid (CID 139341642) is 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid is CC(C)N1CCC(CN(C)CC(=O)O)C(F)C1.
What is the InChIKey of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid?
The InChIKey is HBERUXNQGKZZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-9(2)15-5-4-10(11(13)7-15)6-14(3)8-12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid?
2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid has a molecular weight of 246.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-1-propan-2-ylpiperidin-4-yl)methyl-methylamino]acetic acid is sourced from PubChem (CID 139341642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).