tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate

C11H19ClN2O3 — CID 22219949

IUPACtert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClN2O3/c1-8-7-13(9(12)15)5-6-14(8)10(16)17-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyZGNUEQDNAAGMNY-UHFFFAOYSA-N
MW262.74 g/mol
LogP2.29
Rot. Bonds

About tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate

tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate (PubChem CID 22219949) has the molecular formula C11H19ClN2O3 and a molecular weight of 262.74 g/mol. Its IUPAC name is tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate
PubChem CID22219949
Molecular FormulaC11H19ClN2O3
Molecular Weight262.74 g/mol
Exact Mass262.11
IUPAC Nametert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)Cl)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19ClN2O3/c1-8-7-13(9(12)15)5-6-14(8)10(16)17-11(2,3)4/h8H,5-7H2,1-4H3
InChIKeyZGNUEQDNAAGMNY-UHFFFAOYSA-N
XLogP2.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate 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 tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate (CID 22219949) is tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate is CC1CN(C(=O)Cl)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate?
The InChIKey is ZGNUEQDNAAGMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O3/c1-8-7-13(9(12)15)5-6-14(8)10(16)17-11(2,3)4/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate?
tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate has a molecular weight of 262.74 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbonochloridoyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 22219949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).