(3S,5R)-3-ethynyl-1,5-dimethylpiperazine

C8H14N2 — CID 144895354

IUPAC(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
SMILESC#C[C@H]1CN(C)C[C@@H](C)N1
InChIInChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyRWLLKQLZKCLGOP-SFYZADRCSA-N
MW138.21 g/mol
LogP-0.09
Rot. Bonds

About (3S,5R)-3-ethynyl-1,5-dimethylpiperazine

(3S,5R)-3-ethynyl-1,5-dimethylpiperazine (PubChem CID 144895354) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (3S,5R)-3-ethynyl-1,5-dimethylpiperazine.

Molecular Properties

Compound Name(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
PubChem CID144895354
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(3S,5R)-3-ethynyl-1,5-dimethylpiperazine
SMILESC#C[C@H]1CN(C)C[C@@H](C)N1
InChIInChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1
InChIKeyRWLLKQLZKCLGOP-SFYZADRCSA-N
XLogP-0.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The IUPAC name of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine (CID 144895354) is (3S,5R)-3-ethynyl-1,5-dimethylpiperazine.
What is the SMILES notation for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The canonical SMILES for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine is C#C[C@H]1CN(C)C[C@@H](C)N1.
What is the InChIKey of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
The InChIKey is RWLLKQLZKCLGOP-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14N2/c1-4-8-6-10(3)5-7(2)9-8/h1,7-9H,5-6H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (3S,5R)-3-ethynyl-1,5-dimethylpiperazine?
(3S,5R)-3-ethynyl-1,5-dimethylpiperazine has a molecular weight of 138.21 g/mol, XLogP of -0.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-ethynyl-1,5-dimethylpiperazine is sourced from PubChem (CID 144895354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).