methyl 4-(5-aminopentyl)piperazine-1-carboxylate

C11H23N3O2 — CID 43252460

IUPACmethyl 4-(5-aminopentyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCN)CC1
InChIInChI=1S/C11H23N3O2/c1-16-11(15)14-9-7-13(8-10-14)6-4-2-3-5-12/h2-10,12H2,1H3
InChIKeyNJAVPMQPXNBHBY-UHFFFAOYSA-N
MW229.32 g/mol
LogP0.50
Rot. Bonds5

About methyl 4-(5-aminopentyl)piperazine-1-carboxylate

methyl 4-(5-aminopentyl)piperazine-1-carboxylate (PubChem CID 43252460) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 4-(5-aminopentyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-aminopentyl)piperazine-1-carboxylate
PubChem CID43252460
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC Namemethyl 4-(5-aminopentyl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(CCCCCN)CC1
InChIInChI=1S/C11H23N3O2/c1-16-11(15)14-9-7-13(8-10-14)6-4-2-3-5-12/h2-10,12H2,1H3
InChIKeyNJAVPMQPXNBHBY-UHFFFAOYSA-N
XLogP0.50
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-aminopentyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(5-aminopentyl)piperazine-1-carboxylate (CID 43252460) is methyl 4-(5-aminopentyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(5-aminopentyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(5-aminopentyl)piperazine-1-carboxylate is COC(=O)N1CCN(CCCCCN)CC1.
What is the InChIKey of methyl 4-(5-aminopentyl)piperazine-1-carboxylate?
The InChIKey is NJAVPMQPXNBHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O2/c1-16-11(15)14-9-7-13(8-10-14)6-4-2-3-5-12/h2-10,12H2,1H3.
What are the key properties of methyl 4-(5-aminopentyl)piperazine-1-carboxylate?
methyl 4-(5-aminopentyl)piperazine-1-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 0.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-aminopentyl)piperazine-1-carboxylate is sourced from PubChem (CID 43252460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).