tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde

C32H52N4O5S2 — CID 158645292

IUPACtert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
SMILESC[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.O=Cc1ccsc1
InChIInChI=1S/C16H26N2O2S.C11H22N2O2.C5H4OS/c1-12-9-18(15(19)20-16(3,4)5)13(2)8-17(12)10-14-6-7-21-11-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;6-3-5-1-2-7-4-5/h6-7,11-13H,8-10H2,1-5H3;8-9,12H,6-7H2,1-5H3;1-4H/t12-,13+;8-,9+;/m00./s1
InChIKeyIAWSHKUCQYXIOG-LNIROZLNSA-N
MW636.93 g/mol
LogP6.74
Rot. Bonds3

About tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde

tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde (PubChem CID 158645292) has the molecular formula C32H52N4O5S2 and a molecular weight of 636.93 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
PubChem CID158645292
Molecular FormulaC32H52N4O5S2
Molecular Weight636.93 g/mol
Exact Mass636.34
IUPAC Nametert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde
SMILESC[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.O=Cc1ccsc1
InChIInChI=1S/C16H26N2O2S.C11H22N2O2.C5H4OS/c1-12-9-18(15(19)20-16(3,4)5)13(2)8-17(12)10-14-6-7-21-11-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;6-3-5-1-2-7-4-5/h6-7,11-13H,8-10H2,1-5H3;8-9,12H,6-7H2,1-5H3;1-4H/t12-,13+;8-,9+;/m00./s1
InChIKeyIAWSHKUCQYXIOG-LNIROZLNSA-N
XLogP6.74
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.93
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine-1-carboxylate;(2S,5R)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 159208341
tert-butyl (2S,5R)-2,5-dimethylpiperazine-1-carboxylate
CID 11745988
ditert-butyl (2R,5S)-2-methyl-5-thiophen-3-ylpiperazine-1,4-dicarboxylate
CID 169115223
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 4-[(1-ethylpyrazol-4-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 75451803
tert-butyl (2R,5S)-4-[(4-carbamoylthiophen-2-yl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 98857536
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (2R,5R)-5-cyano-2-methylpiperazine-1-carboxylate
CID 172908127
2-cyclopropyl-5-methyl-1-(thiophen-3-ylmethyl)piperazine
CID 64846089
tert-butyl 5-(2-hydroxyethyl)-2-methylpiperazine-1-carboxylate
CID 123813645
tert-butyl (2R)-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 175579571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?
The IUPAC name of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde (CID 158645292) is tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde.
What is the SMILES notation for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?
The canonical SMILES for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde is C[C@@H]1CN(Cc2ccsc2)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.O=Cc1ccsc1.
What is the InChIKey of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?
The InChIKey is IAWSHKUCQYXIOG-LNIROZLNSA-N. The full InChI is InChI=1S/C16H26N2O2S.C11H22N2O2.C5H4OS/c1-12-9-18(15(19)20-16(3,4)5)13(2)8-17(12)10-14-6-7-21-11-14;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;6-3-5-1-2-7-4-5/h6-7,11-13H,8-10H2,1-5H3;8-9,12H,6-7H2,1-5H3;1-4H/t12-,13+;8-,9+;/m00./s1.
What are the key properties of tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde?
tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde has a molecular weight of 636.93 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethyl-4-(thiophen-3-ylmethyl)piperazine-1-carboxylate;thiophene-3-carbaldehyde is sourced from PubChem (CID 158645292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).