tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

C15H24FN3O2S — CID 164673827

IUPACtert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1ccnc1SC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C15H24FN3O2S/c1-15(2,3)21-14(20)19-7-5-11(12(16)9-19)10-22-13-17-6-8-18(13)4/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyBEMKPAHUYRXPML-NEPJUHHUSA-N
MW329.44 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate

tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 164673827) has the molecular formula C15H24FN3O2S and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID164673827
Molecular FormulaC15H24FN3O2S
Molecular Weight329.44 g/mol
Exact Mass329.16
IUPAC Nametert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
SMILESCn1ccnc1SC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F
InChIInChI=1S/C15H24FN3O2S/c1-15(2,3)21-14(20)19-7-5-11(12(16)9-19)10-22-13-17-6-8-18(13)4/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12+/m1/s1
InChIKeyBEMKPAHUYRXPML-NEPJUHHUSA-N
XLogP3.11
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-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)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 164673827) is tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is Cn1ccnc1SC[C@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1F.
What is the InChIKey of tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is BEMKPAHUYRXPML-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H24FN3O2S/c1-15(2,3)21-14(20)19-7-5-11(12(16)9-19)10-22-13-17-6-8-18(13)4/h6,8,11-12H,5,7,9-10H2,1-4H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 164673827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).