tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate

C16H33N3O4 — CID 103409239

IUPACtert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
SMILESCOCCOCCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C16H33N3O4/c1-16(2,3)23-15(20)19-8-7-18(14(12-17)13-19)6-5-9-22-11-10-21-4/h14H,5-13,17H2,1-4H3
InChIKeyJAHJEBUOVMOALN-UHFFFAOYSA-N
MW331.46 g/mol
LogP0.92
Rot. Bonds8

About tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate

tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate (PubChem CID 103409239) has the molecular formula C16H33N3O4 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
PubChem CID103409239
Molecular FormulaC16H33N3O4
Molecular Weight331.46 g/mol
Exact Mass331.25
IUPAC Nametert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate
SMILESCOCCOCCCN1CCN(C(=O)OC(C)(C)C)CC1CN
InChIInChI=1S/C16H33N3O4/c1-16(2,3)23-15(20)19-8-7-18(14(12-17)13-19)6-5-9-22-11-10-21-4/h14H,5-13,17H2,1-4H3
InChIKeyJAHJEBUOVMOALN-UHFFFAOYSA-N
XLogP0.92
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)-4-(4-methoxybutyl)piperazine-1-carboxylate
CID 104647280
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-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
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-(3-ethoxy-3-oxopropyl)-3-(fluoromethyl)piperazine-1-carboxylate
CID 118909318
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxypiperidine-1-carboxylate
CID 155783145
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 4-methyl-3-(methylsulfonylmethyl)piperazine-1-carboxylate
CID 137498981

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate (CID 103409239) is tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate is COCCOCCCN1CCN(C(=O)OC(C)(C)C)CC1CN.
What is the InChIKey of tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate?
The InChIKey is JAHJEBUOVMOALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O4/c1-16(2,3)23-15(20)19-8-7-18(14(12-17)13-19)6-5-9-22-11-10-21-4/h14H,5-13,17H2,1-4H3.
What are the key properties of tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate?
tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)-4-[3-(2-methoxyethoxy)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 103409239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).