tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate

C17H25FN2O2 — CID 11312869

IUPACtert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NCc2ccccc2)[C@H](F)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-9-15(14(18)12-20)19-11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJXBLMDWEOQDVAC-CABCVRRESA-N
MW308.40 g/mol
LogP3.12
Rot. Bonds3

About tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate (PubChem CID 11312869) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate
PubChem CID11312869
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Nametert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NCc2ccccc2)[C@H](F)C1
InChIInChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-9-15(14(18)12-20)19-11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyJXBLMDWEOQDVAC-CABCVRRESA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate 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 tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate (CID 11312869) is tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NCc2ccccc2)[C@H](F)C1.
What is the InChIKey of tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate?
The InChIKey is JXBLMDWEOQDVAC-CABCVRRESA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-17(2,3)22-16(21)20-10-9-15(14(18)12-20)19-11-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(benzylamino)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 11312869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).