3-aminopropyl piperidine-1-carboxylate

C9H18N2O2 — CID 79337729

IUPAC3-aminopropyl piperidine-1-carboxylate
SMILESNCCCOC(=O)N1CCCCC1
InChIInChI=1S/C9H18N2O2/c10-5-4-8-13-9(12)11-6-2-1-3-7-11/h1-8,10H2
InChIKeyIGBIBCODDSEPSX-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.96
Rot. Bonds3

About 3-aminopropyl piperidine-1-carboxylate

3-aminopropyl piperidine-1-carboxylate (PubChem CID 79337729) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 3-aminopropyl piperidine-1-carboxylate.

Molecular Properties

Compound Name3-aminopropyl piperidine-1-carboxylate
PubChem CID79337729
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name3-aminopropyl piperidine-1-carboxylate
SMILESNCCCOC(=O)N1CCCCC1
InChIInChI=1S/C9H18N2O2/c10-5-4-8-13-9(12)11-6-2-1-3-7-11/h1-8,10H2
InChIKeyIGBIBCODDSEPSX-UHFFFAOYSA-N
XLogP0.96
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-aminopropyl piperidine-1-carboxylate?
The IUPAC name of 3-aminopropyl piperidine-1-carboxylate (CID 79337729) is 3-aminopropyl piperidine-1-carboxylate.
What is the SMILES notation for 3-aminopropyl piperidine-1-carboxylate?
The canonical SMILES for 3-aminopropyl piperidine-1-carboxylate is NCCCOC(=O)N1CCCCC1.
What is the InChIKey of 3-aminopropyl piperidine-1-carboxylate?
The InChIKey is IGBIBCODDSEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c10-5-4-8-13-9(12)11-6-2-1-3-7-11/h1-8,10H2.
What are the key properties of 3-aminopropyl piperidine-1-carboxylate?
3-aminopropyl piperidine-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl piperidine-1-carboxylate is sourced from PubChem (CID 79337729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).