tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate

C16H27N3O2S — CID 86329938

IUPACtert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1nccs1)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2S/c1-12(14-17-7-9-22-14)19-8-5-6-13(11-19)10-18-15(20)21-16(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyIAIBPFGIVWSVBH-QWHCGFSZSA-N
MW325.48 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate (PubChem CID 86329938) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
PubChem CID86329938
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Nametert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate
SMILESC[C@@H](c1nccs1)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2S/c1-12(14-17-7-9-22-14)19-8-5-6-13(11-19)10-18-15(20)21-16(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,18,20)/t12-,13+/m0/s1
InChIKeyIAIBPFGIVWSVBH-QWHCGFSZSA-N
XLogP3.44
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate (CID 86329938) is tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate is C[C@@H](c1nccs1)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is IAIBPFGIVWSVBH-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-12(14-17-7-9-22-14)19-8-5-6-13(11-19)10-18-15(20)21-16(2,3)4/h7,9,12-13H,5-6,8,10-11H2,1-4H3,(H,18,20)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 325.48 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3R)-1-[(1S)-1-(1,3-thiazol-2-yl)ethyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 86329938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).