CID 58226914

C8H14BNO4 — CID 58226914

IUPAC—
SMILES[B][C@@H]1OC(CO)[C@](C)(C(=O)NC)[C@H]1O
InChIInChI=1S/C8H14BNO4/c1-8(7(13)10-2)4(3-11)14-6(9)5(8)12/h4-6,11-12H,3H2,1-2H3,(H,10,13)/t4?,5-,6+,8-/m0/s1
InChIKeyJSDJFEHFNMDEEK-FRBAZZNPSA-N
MW199.01 g/mol
LogP-2.01
Rot. Bonds2

About CID 58226914

CID 58226914 (PubChem CID 58226914) has the molecular formula C8H14BNO4 and a molecular weight of 199.01 g/mol.

Molecular Properties

Compound NameCID 58226914
PubChem CID58226914
Molecular FormulaC8H14BNO4
Molecular Weight199.01 g/mol
Exact Mass199.10
IUPAC Name—
SMILES[B][C@@H]1OC(CO)[C@](C)(C(=O)NC)[C@H]1O
InChIInChI=1S/C8H14BNO4/c1-8(7(13)10-2)4(3-11)14-6(9)5(8)12/h4-6,11-12H,3H2,1-2H3,(H,10,13)/t4?,5-,6+,8-/m0/s1
InChIKeyJSDJFEHFNMDEEK-FRBAZZNPSA-N
XLogP-2.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.01
LogP ≤ 5-2.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58226914?
The IUPAC name of CID 58226914 (CID 58226914) is not available.
What is the SMILES notation for CID 58226914?
The canonical SMILES for CID 58226914 is [B][C@@H]1OC(CO)[C@](C)(C(=O)NC)[C@H]1O.
What is the InChIKey of CID 58226914?
The InChIKey is JSDJFEHFNMDEEK-FRBAZZNPSA-N. The full InChI is InChI=1S/C8H14BNO4/c1-8(7(13)10-2)4(3-11)14-6(9)5(8)12/h4-6,11-12H,3H2,1-2H3,(H,10,13)/t4?,5-,6+,8-/m0/s1.
What are the key properties of CID 58226914?
CID 58226914 has a molecular weight of 199.01 g/mol, XLogP of -2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58226914 is sourced from PubChem (CID 58226914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).