tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate

C16H26N2O2S — CID 97175637

IUPACtert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
SMILESC[C@@H](c1cccs1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C16H26N2O2S/c1-12-11-17(13(2)14-7-6-10-21-14)8-9-18(12)15(19)20-16(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m0/s1
InChIKeyDWFRRJQXQHBXPA-STQMWFEESA-N
MW310.46 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate (PubChem CID 97175637) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
PubChem CID97175637
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Nametert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate
SMILESC[C@@H](c1cccs1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C16H26N2O2S/c1-12-11-17(13(2)14-7-6-10-21-14)8-9-18(12)15(19)20-16(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m0/s1
InChIKeyDWFRRJQXQHBXPA-STQMWFEESA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(1-thiophen-2-ylethyl)piperazine-1-carboxylate
CID 71633459
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
tert-butyl 2-(2-hydroxy-2-thiophen-2-ylethyl)pyrrolidine-1-carboxylate
CID 115755561
tert-butyl (2S)-2-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]piperidine-1-carboxylate
CID 97175703
tert-butyl 4-(2-amino-1-thiophen-2-ylpropyl)piperazine-1-carboxylate
CID 104933493
tert-butyl 3-[(2-methyl-1-thiophen-2-ylpropyl)amino]azetidine-1-carboxylate
CID 63302805
tert-butyl 4-[methyl-[(1R)-1-thiophen-2-ylethyl]amino]piperidine-1-carboxylate
CID 97175331
tert-butyl 4-[(2,2-difluorocyclopropyl)-[4-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate;ethane
CID 176717124
tert-butyl 4-[(4-chlorophenyl)-(2,2-difluorocyclopropyl)methyl]-2-methylpiperazine-1-carboxylate
CID 177060354
tert-butyl 2-[(2S)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329133
tert-butyl 2-[(2R)-2-thiophen-2-ylpropanoyl]pyrazolidine-1-carboxylate
CID 97329132
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate (CID 97175637) is tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate is C[C@@H](c1cccs1)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate?
The InChIKey is DWFRRJQXQHBXPA-STQMWFEESA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12-11-17(13(2)14-7-6-10-21-14)8-9-18(12)15(19)20-16(3,4)5/h6-7,10,12-13H,8-9,11H2,1-5H3/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate has a molecular weight of 310.46 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[(1S)-1-thiophen-2-ylethyl]piperazine-1-carboxylate is sourced from PubChem (CID 97175637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).