CID 88967264

C11H14BNO3 — CID 88967264

IUPAC—
SMILES[B]CCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14BNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyPVZSOPVNEVIYGF-JTQLQIEISA-N
MW219.05 g/mol
LogP0.61
Rot. Bonds6

About CID 88967264

CID 88967264 (PubChem CID 88967264) has the molecular formula C11H14BNO3 and a molecular weight of 219.05 g/mol.

Molecular Properties

Compound NameCID 88967264
PubChem CID88967264
Molecular FormulaC11H14BNO3
Molecular Weight219.05 g/mol
Exact Mass219.11
IUPAC Name—
SMILES[B]CCOc1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C11H14BNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1
InChIKeyPVZSOPVNEVIYGF-JTQLQIEISA-N
XLogP0.61
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.05
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
2-amino-3-[4-[2-(oxomethylamino)ethoxy]phenyl]propanoic acid;fermium
CID 178135006
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
2-amino-3-[4-[3-(5-ethyl-2-pyridinyl)propoxy]phenyl]propanoic acid
CID 142964377
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
CID 143493409
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642

Frequently Asked Questions

What is the IUPAC name of CID 88967264?
The IUPAC name of CID 88967264 (CID 88967264) is not available.
What is the SMILES notation for CID 88967264?
The canonical SMILES for CID 88967264 is [B]CCOc1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of CID 88967264?
The InChIKey is PVZSOPVNEVIYGF-JTQLQIEISA-N. The full InChI is InChI=1S/C11H14BNO3/c12-5-6-16-9-3-1-8(2-4-9)7-10(13)11(14)15/h1-4,10H,5-7,13H2,(H,14,15)/t10-/m0/s1.
What are the key properties of CID 88967264?
CID 88967264 has a molecular weight of 219.05 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88967264 is sourced from PubChem (CID 88967264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).