tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate

C15H25N3O2S — CID 66902552

IUPACtert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1nccs1
InChIInChI=1S/C15H25N3O2S/c1-11-8-17(14(19)20-15(3,4)5)9-12(2)18(11)10-13-16-6-7-21-13/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
InChIKeyOWUNILACPQMFTK-TXEJJXNPSA-N
MW311.45 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate

tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 66902552) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
PubChem CID66902552
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1nccs1
InChIInChI=1S/C15H25N3O2S/c1-11-8-17(14(19)20-15(3,4)5)9-12(2)18(11)10-13-16-6-7-21-13/h6-7,11-12H,8-10H2,1-5H3/t11-,12+
InChIKeyOWUNILACPQMFTK-TXEJJXNPSA-N
XLogP2.97
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate (CID 66902552) is tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1Cc1nccs1.
What is the InChIKey of tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is OWUNILACPQMFTK-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11-8-17(14(19)20-15(3,4)5)9-12(2)18(11)10-13-16-6-7-21-13/h6-7,11-12H,8-10H2,1-5H3/t11-,12+.
What are the key properties of tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate?
tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3,5-dimethyl-4-(1,3-thiazol-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 66902552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).