3-aminopropyl hydrogen carbonate

C4H9NO3 — CID 87395840

IUPAC3-aminopropyl hydrogen carbonate
SMILESNCCCOC(=O)O
InChIInChI=1S/C4H9NO3/c5-2-1-3-8-4(6)7/h1-3,5H2,(H,6,7)
InChIKeyYFISPOKUQQSUKM-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.03
Rot. Bonds3

About 3-aminopropyl hydrogen carbonate

3-aminopropyl hydrogen carbonate (PubChem CID 87395840) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 3-aminopropyl hydrogen carbonate.

Molecular Properties

Compound Name3-aminopropyl hydrogen carbonate
PubChem CID87395840
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name3-aminopropyl hydrogen carbonate
SMILESNCCCOC(=O)O
InChIInChI=1S/C4H9NO3/c5-2-1-3-8-4(6)7/h1-3,5H2,(H,6,7)
InChIKeyYFISPOKUQQSUKM-UHFFFAOYSA-N
XLogP0.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.03
H-Bond Donors ≤ 52
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 hydrogen carbonate?
The IUPAC name of 3-aminopropyl hydrogen carbonate (CID 87395840) is 3-aminopropyl hydrogen carbonate.
What is the SMILES notation for 3-aminopropyl hydrogen carbonate?
The canonical SMILES for 3-aminopropyl hydrogen carbonate is NCCCOC(=O)O.
What is the InChIKey of 3-aminopropyl hydrogen carbonate?
The InChIKey is YFISPOKUQQSUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c5-2-1-3-8-4(6)7/h1-3,5H2,(H,6,7).
What are the key properties of 3-aminopropyl hydrogen carbonate?
3-aminopropyl hydrogen carbonate has a molecular weight of 119.12 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl hydrogen carbonate is sourced from PubChem (CID 87395840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).