tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate

C16H26N2O2S — CID 58863487

IUPACtert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccs2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-12-10-18(15(19)20-16(3,4)5)13(2)9-17(12)11-14-7-6-8-21-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyVLUWPGSURUGCAI-QWHCGFSZSA-N
MW310.46 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate

tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 58863487) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
PubChem CID58863487
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cccs2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O2S/c1-12-10-18(15(19)20-16(3,4)5)13(2)9-17(12)11-14-7-6-8-21-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyVLUWPGSURUGCAI-QWHCGFSZSA-N
XLogP3.58
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate (CID 58863487) is tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(Cc2cccs2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is VLUWPGSURUGCAI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-10-18(15(19)20-16(3,4)5)13(2)9-17(12)11-14-7-6-8-21-14/h6-8,12-13H,9-11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate?
tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 58863487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).