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

C15H24FN3O2S — CID 169128359

IUPACtert-butyl (3S,4R)-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+/m0/s1
InChIKeyBEMKPAHUYRXPML-NWDGAFQWSA-N
MW329.44 g/mol
LogP3.11
Rot. Bonds3

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

tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 169128359) has the molecular formula C15H24FN3O2S and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
PubChem CID169128359
Molecular FormulaC15H24FN3O2S
Molecular Weight329.44 g/mol
Exact Mass329.16
IUPAC Nametert-butyl (3S,4R)-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+/m0/s1
InChIKeyBEMKPAHUYRXPML-NWDGAFQWSA-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

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Related Compounds

tert-butyl (3R,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 170554641
tert-butyl (3S,4R)-3-fluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131734058
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl (3S,4R)-4-methyl-3-[[3-[(1-methylimidazol-2-yl)sulfanylmethyl]benzoyl]amino]piperidine-1-carboxylate
CID 99787982
tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3S,4S)-4-[(4-aminopyrimidin-5-yl)oxymethyl]-3-fluoropiperidine-1-carboxylate
CID 131748365
tert-butyl (3R,4R)-4-fluoro-3-hydroxypiperidine-1-carboxylate
CID 67086934
tert-butyl (3R,4S)-3-fluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 87322104
tert-butyl 3-[1-(methylamino)-2-(1-methylimidazol-2-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092582
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R,4S)-4-(4-benzylpiperazin-1-yl)-3-fluoropiperidine-1-carboxylate
CID 172617143

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate (CID 169128359) is tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-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 (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is BEMKPAHUYRXPML-NWDGAFQWSA-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+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl (3S,4R)-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 (3S,4R)-3-fluoro-4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 169128359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).