tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate

C17H28N2O2S — CID 129460531

IUPACtert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate
SMILESC[C@H](c1cccs1)N1CCCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2S/c1-13(15-9-7-11-22-15)19-10-6-5-8-14(19)12-18-16(20)21-17(2,3)4/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H,18,20)/t13-,14+/m1/s1
InChIKeyLVKSQQJMXCCQSJ-KGLIPLIRSA-N
MW324.49 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate (PubChem CID 129460531) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate
PubChem CID129460531
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Nametert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate
SMILESC[C@H](c1cccs1)N1CCCC[C@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O2S/c1-13(15-9-7-11-22-15)19-10-6-5-8-14(19)12-18-16(20)21-17(2,3)4/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H,18,20)/t13-,14+/m1/s1
InChIKeyLVKSQQJMXCCQSJ-KGLIPLIRSA-N
XLogP4.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate (CID 129460531) is tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate is C[C@H](c1cccs1)N1CCCC[C@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is LVKSQQJMXCCQSJ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-13(15-9-7-11-22-15)19-10-6-5-8-14(19)12-18-16(20)21-17(2,3)4/h7,9,11,13-14H,5-6,8,10,12H2,1-4H3,(H,18,20)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 324.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[(1R)-1-thiophen-2-ylethyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 129460531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).