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

C14H27N3O2 — CID 89336937

IUPACtert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H27N3O2/c1-6-7-12(15)17-9-8-16(10-11(17)2)13(18)19-14(3,4)5/h11,15H,6-10H2,1-5H3/b15-12+/t11-/m0/s1
InChIKeyLHETXVCHLPPMIV-NUFCYMDASA-N
MW269.39 g/mol
LogP2.70
Rot. Bonds2

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

tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate (PubChem CID 89336937) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
PubChem CID89336937
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate
SMILES[H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C
InChIInChI=1S/C14H27N3O2/c1-6-7-12(15)17-9-8-16(10-11(17)2)13(18)19-14(3,4)5/h11,15H,6-10H2,1-5H3/b15-12+/t11-/m0/s1
InChIKeyLHETXVCHLPPMIV-NUFCYMDASA-N
XLogP2.70
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.70
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-butanimidoyl-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate (CID 89336937) is tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate is [H]/N=C(\CCC)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.
What is the InChIKey of tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate?
The InChIKey is LHETXVCHLPPMIV-NUFCYMDASA-N. The full InChI is InChI=1S/C14H27N3O2/c1-6-7-12(15)17-9-8-16(10-11(17)2)13(18)19-14(3,4)5/h11,15H,6-10H2,1-5H3/b15-12+/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-butanimidoyl-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 89336937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).