(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

C12H23FN2O2 — CID 166745926

IUPAC(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESC[C@H](N)[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@H]1F
InChIInChI=1S/C12H23FN2O2/c1-7(14)8-5-6-15(11(16)17)10(9(8)13)12(2,3)4/h7-10H,5-6,14H2,1-4H3,(H,16,17)/t7-,8+,9-,10?/m0/s1
InChIKeyKPZGGYIGYPKVKN-GFMAATOTSA-N
MW246.33 g/mol
LogP2.09
Rot. Bonds1

About (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (PubChem CID 166745926) has the molecular formula C12H23FN2O2 and a molecular weight of 246.33 g/mol. Its IUPAC name is (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
PubChem CID166745926
Molecular FormulaC12H23FN2O2
Molecular Weight246.33 g/mol
Exact Mass246.17
IUPAC Name(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESC[C@H](N)[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@H]1F
InChIInChI=1S/C12H23FN2O2/c1-7(14)8-5-6-15(11(16)17)10(9(8)13)12(2,3)4/h7-10H,5-6,14H2,1-4H3,(H,16,17)/t7-,8+,9-,10?/m0/s1
InChIKeyKPZGGYIGYPKVKN-GFMAATOTSA-N
XLogP2.09
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (CID 166745926) is (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is C[C@H](N)[C@H]1CCN(C(=O)O)C(C(C)(C)C)[C@H]1F.
What is the InChIKey of (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is KPZGGYIGYPKVKN-GFMAATOTSA-N. The full InChI is InChI=1S/C12H23FN2O2/c1-7(14)8-5-6-15(11(16)17)10(9(8)13)12(2,3)4/h7-10H,5-6,14H2,1-4H3,(H,16,17)/t7-,8+,9-,10?/m0/s1.
What are the key properties of (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
(3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 246.33 g/mol, XLogP of 2.09, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[(1S)-1-aminoethyl]-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 166745926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).