CID 157388552

C9H12BNO4 — CID 157388552

IUPAC—
SMILES[B][C@@H](O)/C=C/[C@H]1CCC(=O)N1CC(=O)O
InChIInChI=1S/C9H12BNO4/c10-7(12)3-1-6-2-4-8(13)11(6)5-9(14)15/h1,3,6-7,12H,2,4-5H2,(H,14,15)/b3-1+/t6-,7-/m0/s1
InChIKeyHFMAVGJAADBVDI-GFYDDSRDSA-N
MW209.01 g/mol
LogP-0.89
Rot. Bonds4

About CID 157388552

CID 157388552 (PubChem CID 157388552) has the molecular formula C9H12BNO4 and a molecular weight of 209.01 g/mol.

Molecular Properties

Compound NameCID 157388552
PubChem CID157388552
Molecular FormulaC9H12BNO4
Molecular Weight209.01 g/mol
Exact Mass209.09
IUPAC Name—
SMILES[B][C@@H](O)/C=C/[C@H]1CCC(=O)N1CC(=O)O
InChIInChI=1S/C9H12BNO4/c10-7(12)3-1-6-2-4-8(13)11(6)5-9(14)15/h1,3,6-7,12H,2,4-5H2,(H,14,15)/b3-1+/t6-,7-/m0/s1
InChIKeyHFMAVGJAADBVDI-GFYDDSRDSA-N
XLogP-0.89
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.01
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-[2-[(E)-3-hydroxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-2-methylheptanoic acid
CID 22770548
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CID 91563446
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CID 69250325
7-[(2R)-2-[(3S)-3-hydroxy-4-(3-phenylphenyl)but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 157388552?
The IUPAC name of CID 157388552 (CID 157388552) is not available.
What is the SMILES notation for CID 157388552?
The canonical SMILES for CID 157388552 is [B][C@@H](O)/C=C/[C@H]1CCC(=O)N1CC(=O)O.
What is the InChIKey of CID 157388552?
The InChIKey is HFMAVGJAADBVDI-GFYDDSRDSA-N. The full InChI is InChI=1S/C9H12BNO4/c10-7(12)3-1-6-2-4-8(13)11(6)5-9(14)15/h1,3,6-7,12H,2,4-5H2,(H,14,15)/b3-1+/t6-,7-/m0/s1.
What are the key properties of CID 157388552?
CID 157388552 has a molecular weight of 209.01 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157388552 is sourced from PubChem (CID 157388552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).