tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate

C16H33N3O3 — CID 106450956

IUPACtert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
SMILESCC(C)COCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C16H33N3O3/c1-13(2)12-21-9-8-18-6-7-19(11-14(18)10-17)15(20)22-16(3,4)5/h13-14H,6-12,17H2,1-5H3
InChIKeyRPPBVKUUNLLKNH-UHFFFAOYSA-N
MW315.46 g/mol
LogP1.54
Rot. Bonds6

About tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate (PubChem CID 106450956) has the molecular formula C16H33N3O3 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
PubChem CID106450956
Molecular FormulaC16H33N3O3
Molecular Weight315.46 g/mol
Exact Mass315.25
IUPAC Nametert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
SMILESCC(C)COCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C16H33N3O3/c1-13(2)12-21-9-8-18-6-7-19(11-14(18)10-17)15(20)22-16(3,4)5/h13-14H,6-12,17H2,1-5H3
InChIKeyRPPBVKUUNLLKNH-UHFFFAOYSA-N
XLogP1.54
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-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 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate (CID 106450956) is tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate is CC(C)COCCN1CCN(C(=O)OC(C)(C)C)CC1CN.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate?
The InChIKey is RPPBVKUUNLLKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O3/c1-13(2)12-21-9-8-18-6-7-19(11-14(18)10-17)15(20)22-16(3,4)5/h13-14H,6-12,17H2,1-5H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 106450956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).