tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate

C16H23F2N3O2 — CID 147214057

IUPACtert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCc2cnccn2)C(F)(F)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)21-9-6-12(16(17,18)11-21)4-5-13-10-19-7-8-20-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1
InChIKeyCFTLRECSYLGPIW-LBPRGKRZSA-N
MW327.38 g/mol
LogP3.30
Rot. Bonds3

About tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate

tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate (PubChem CID 147214057) has the molecular formula C16H23F2N3O2 and a molecular weight of 327.38 g/mol. Its IUPAC name is tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
PubChem CID147214057
Molecular FormulaC16H23F2N3O2
Molecular Weight327.38 g/mol
Exact Mass327.18
IUPAC Nametert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CCc2cnccn2)C(F)(F)C1
InChIInChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)21-9-6-12(16(17,18)11-21)4-5-13-10-19-7-8-20-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1
InChIKeyCFTLRECSYLGPIW-LBPRGKRZSA-N
XLogP3.30
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 86695049
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl 3-(pyrazin-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 71629755
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
2-[3,3-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethylimino-iminoazanium
CID 139295928
tert-butyl 4-[[(5-cyanopyrazin-2-yl)amino]methyl]-3,3-difluoropiperidine-1-carboxylate
CID 134554675
tert-butyl 3-[2-(pyrazin-2-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107249133
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
tert-butyl 3-[methyl(pyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71647115
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(pyrazin-2-ylmethyl)piperazine-2-carboxylic acid
CID 97173988
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate (CID 147214057) is tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CCc2cnccn2)C(F)(F)C1.
What is the InChIKey of tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate?
The InChIKey is CFTLRECSYLGPIW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23F2N3O2/c1-15(2,3)23-14(22)21-9-6-12(16(17,18)11-21)4-5-13-10-19-7-8-20-13/h7-8,10,12H,4-6,9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate?
tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-3,3-difluoro-4-(2-pyrazin-2-ylethyl)piperidine-1-carboxylate is sourced from PubChem (CID 147214057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).