tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate

C15H31N3O3 — CID 104647280

IUPACtert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
SMILESCOCCCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)18-9-8-17(13(11-16)12-18)7-5-6-10-20-4/h13H,5-12,16H2,1-4H3
InChIKeyGCGLNWCFVAFOSB-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate (PubChem CID 104647280) has the molecular formula C15H31N3O3 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
PubChem CID104647280
Molecular FormulaC15H31N3O3
Molecular Weight301.43 g/mol
Exact Mass301.24
IUPAC Nametert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
SMILESCOCCCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)18-9-8-17(13(11-16)12-18)7-5-6-10-20-4/h13H,5-12,16H2,1-4H3
InChIKeyGCGLNWCFVAFOSB-UHFFFAOYSA-N
XLogP1.29
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
CID 103409239
tert-butyl 3-(aminomethyl)-4-(6-hydroxyhexyl)piperazine-1-carboxylate
CID 107703016
tert-butyl 3-(aminomethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine-1-carboxylate
CID 106450956
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl 4-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909318
tert-butyl (3S)-3-(cyanomethyl)-4-methylpiperazine-1-carboxylate
CID 134340317
tert-butyl (3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylate
CID 58007390
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 2-(5-methoxypentanoyl)morpholine-4-carboxylate
CID 57449676
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981
[1-(4-methoxybutyl)piperidin-2-yl]methanamine
CID 115741337
tert-butyl 3-(1-hydrazinyl-4-methoxybutyl)pyrrolidine-1-carboxylate
CID 107093261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate (CID 104647280) is tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate is COCCCCN1CCN(C(=O)OC(C)(C)C)CC1CN.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate?
The InChIKey is GCGLNWCFVAFOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O3/c1-15(2,3)21-14(19)18-9-8-17(13(11-16)12-18)7-5-6-10-20-4/h13H,5-12,16H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 1.29, 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-(4-methoxybutyl)piperazine-1-carboxylate is sourced from PubChem (CID 104647280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).