(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine

C11H21N3 — CID 176748169

IUPAC(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine
SMILES[C-]#[N+]C[C@@H]1CN(C)CCN1C(C)(C)C
InChIInChI=1S/C11H21N3/c1-11(2,3)14-7-6-13(5)9-10(14)8-12-4/h10H,6-9H2,1-3,5H3/t10-/m1/s1
InChIKeyDSKLGDBLRYCUFI-SNVBAGLBSA-N
MW195.31 g/mol
LogP1.32
Rot. Bonds1

About (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine

(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine (PubChem CID 176748169) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine.

Molecular Properties

Compound Name(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine
PubChem CID176748169
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine
SMILES[C-]#[N+]C[C@@H]1CN(C)CCN1C(C)(C)C
InChIInChI=1S/C11H21N3/c1-11(2,3)14-7-6-13(5)9-10(14)8-12-4/h10H,6-9H2,1-3,5H3/t10-/m1/s1
InChIKeyDSKLGDBLRYCUFI-SNVBAGLBSA-N
XLogP1.32
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine?
The IUPAC name of (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine (CID 176748169) is (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine.
What is the SMILES notation for (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine?
The canonical SMILES for (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine is [C-]#[N+]C[C@@H]1CN(C)CCN1C(C)(C)C.
What is the InChIKey of (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine?
The InChIKey is DSKLGDBLRYCUFI-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21N3/c1-11(2,3)14-7-6-13(5)9-10(14)8-12-4/h10H,6-9H2,1-3,5H3/t10-/m1/s1.
What are the key properties of (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine?
(2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine has a molecular weight of 195.31 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-2-(isocyanomethyl)-4-methylpiperazine is sourced from PubChem (CID 176748169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).