tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate

C12H23N3O2 — CID 146396348

IUPACtert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C12H23N3O2/c1-9-8-14(6-7-15(9)10(2)13)11(16)17-12(3,4)5/h9,13H,6-8H2,1-5H3/b13-10+/t9-/m0/s1
InChIKeyDHPJGBMGMMIGNC-CVZWZAMJSA-N
MW241.33 g/mol
LogP1.92
Rot. Bonds

About tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate (PubChem CID 146396348) has the molecular formula C12H23N3O2 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate
PubChem CID146396348
Molecular FormulaC12H23N3O2
Molecular Weight241.33 g/mol
Exact Mass241.18
IUPAC Nametert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C12H23N3O2/c1-9-8-14(6-7-15(9)10(2)13)11(16)17-12(3,4)5/h9,13H,6-8H2,1-5H3/b13-10+/t9-/m0/s1
InChIKeyDHPJGBMGMMIGNC-CVZWZAMJSA-N
XLogP1.92
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate (CID 146396348) is tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate is [H]/N=C(\C)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate?
The InChIKey is DHPJGBMGMMIGNC-CVZWZAMJSA-N. The full InChI is InChI=1S/C12H23N3O2/c1-9-8-14(6-7-15(9)10(2)13)11(16)17-12(3,4)5/h9,13H,6-8H2,1-5H3/b13-10+/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate has a molecular weight of 241.33 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-ethanimidoyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146396348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).