[(1S)-3-bromo-1-carboxypropyl]azanium

C4H9BrNO2+ — CID 50936920

IUPAC[(1S)-3-bromo-1-carboxypropyl]azanium
SMILES[NH3+][C@@H](CCBr)C(=O)O
InChIInChI=1S/C4H8BrNO2/c5-2-1-3(6)4(7)8/h3H,1-2,6H2,(H,7,8)/p+1/t3-/m0/s1
InChIKeyLMYNKFDVIZBWDF-VKHMYHEASA-O
MW183.02 g/mol
LogP-0.53
Rot. Bonds3

About [(1S)-3-bromo-1-carboxypropyl]azanium

[(1S)-3-bromo-1-carboxypropyl]azanium (PubChem CID 50936920) has the molecular formula C4H9BrNO2+ and a molecular weight of 183.02 g/mol. Its IUPAC name is [(1S)-3-bromo-1-carboxypropyl]azanium.

Molecular Properties

Compound Name[(1S)-3-bromo-1-carboxypropyl]azanium
PubChem CID50936920
Molecular FormulaC4H9BrNO2+
Molecular Weight183.02 g/mol
Exact Mass181.98
IUPAC Name[(1S)-3-bromo-1-carboxypropyl]azanium
SMILES[NH3+][C@@H](CCBr)C(=O)O
InChIInChI=1S/C4H8BrNO2/c5-2-1-3(6)4(7)8/h3H,1-2,6H2,(H,7,8)/p+1/t3-/m0/s1
InChIKeyLMYNKFDVIZBWDF-VKHMYHEASA-O
XLogP-0.53
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-bromo-1-carboxypropyl]azanium?
The IUPAC name of [(1S)-3-bromo-1-carboxypropyl]azanium (CID 50936920) is [(1S)-3-bromo-1-carboxypropyl]azanium.
What is the SMILES notation for [(1S)-3-bromo-1-carboxypropyl]azanium?
The canonical SMILES for [(1S)-3-bromo-1-carboxypropyl]azanium is [NH3+][C@@H](CCBr)C(=O)O.
What is the InChIKey of [(1S)-3-bromo-1-carboxypropyl]azanium?
The InChIKey is LMYNKFDVIZBWDF-VKHMYHEASA-O. The full InChI is InChI=1S/C4H8BrNO2/c5-2-1-3(6)4(7)8/h3H,1-2,6H2,(H,7,8)/p+1/t3-/m0/s1.
What are the key properties of [(1S)-3-bromo-1-carboxypropyl]azanium?
[(1S)-3-bromo-1-carboxypropyl]azanium has a molecular weight of 183.02 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-bromo-1-carboxypropyl]azanium is sourced from PubChem (CID 50936920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).