4-azaniumylbutyl carbonate

C5H11NO3 — CID 59787340

IUPAC4-azaniumylbutyl carbonate
SMILES[NH3+]CCCCOC(=O)[O-]
InChIInChI=1S/C5H11NO3/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H,7,8)
InChIKeyNAOCFUVCOWSBHZ-UHFFFAOYSA-N
MW133.15 g/mol
LogP-1.63
Rot. Bonds4

About 4-azaniumylbutyl carbonate

4-azaniumylbutyl carbonate (PubChem CID 59787340) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 4-azaniumylbutyl carbonate.

Molecular Properties

Compound Name4-azaniumylbutyl carbonate
PubChem CID59787340
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name4-azaniumylbutyl carbonate
SMILES[NH3+]CCCCOC(=O)[O-]
InChIInChI=1S/C5H11NO3/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H,7,8)
InChIKeyNAOCFUVCOWSBHZ-UHFFFAOYSA-N
XLogP-1.63
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 5-1.63
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 4-azaniumylbutyl carbonate?
The IUPAC name of 4-azaniumylbutyl carbonate (CID 59787340) is 4-azaniumylbutyl carbonate.
What is the SMILES notation for 4-azaniumylbutyl carbonate?
The canonical SMILES for 4-azaniumylbutyl carbonate is [NH3+]CCCCOC(=O)[O-].
What is the InChIKey of 4-azaniumylbutyl carbonate?
The InChIKey is NAOCFUVCOWSBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H,7,8).
What are the key properties of 4-azaniumylbutyl carbonate?
4-azaniumylbutyl carbonate has a molecular weight of 133.15 g/mol, XLogP of -1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaniumylbutyl carbonate is sourced from PubChem (CID 59787340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).