ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate

C13H27N3O2 — CID 107877808

IUPACethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(CN)C(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-4-18-13(17)16-7-5-15(6-8-16)10-12(9-14)11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyLFFZRBKWOLGGPT-UHFFFAOYSA-N
MW257.38 g/mol
LogP0.99
Rot. Bonds5

About ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate

ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate (PubChem CID 107877808) has the molecular formula C13H27N3O2 and a molecular weight of 257.38 g/mol. Its IUPAC name is ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate
PubChem CID107877808
Molecular FormulaC13H27N3O2
Molecular Weight257.38 g/mol
Exact Mass257.21
IUPAC Nameethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(CN)C(C)C)CC1
InChIInChI=1S/C13H27N3O2/c1-4-18-13(17)16-7-5-15(6-8-16)10-12(9-14)11(2)3/h11-12H,4-10,14H2,1-3H3
InChIKeyLFFZRBKWOLGGPT-UHFFFAOYSA-N
XLogP0.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 107877031
ethyl 4-[3-amino-2-(dimethylamino)propyl]piperazine-1-carboxylate
CID 112516726
ethyl 4-(2,3-diamino-3-oxopropyl)piperazine-1-carboxylate
CID 107877194
ethyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 85186263
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
ethyl 4-[2-(bromomethyl)-3,3-dimethylbutyl]piperazine-1-carboxylate
CID 107877601
tert-butyl 4-(3-ethoxy-2-methyl-3-oxopropyl)piperazine-1-carboxylate
CID 68759858
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
ethyl 4-(2-hydroxy-3-morpholin-4-ylpropyl)piperazine-1-carboxylate
CID 56827922
ethyl 4-(2-chloro-2-cyanoethyl)piperazine-1-carboxylate
CID 107876953

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate (CID 107877808) is ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(CN)C(C)C)CC1.
What is the InChIKey of ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate?
The InChIKey is LFFZRBKWOLGGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2/c1-4-18-13(17)16-7-5-15(6-8-16)10-12(9-14)11(2)3/h11-12H,4-10,14H2,1-3H3.
What are the key properties of ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate?
ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate has a molecular weight of 257.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(aminomethyl)-3-methylbutyl]piperazine-1-carboxylate is sourced from PubChem (CID 107877808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).