CID 59905629

C8H15BNO5P — CID 59905629

IUPAC—
SMILES[B][C@@H]1O[C@H](COC(C)C)C2OP(=O)(O)NC21
InChIInChI=1S/C8H15BNO5P/c1-4(2)13-3-5-7-6(8(9)14-5)10-16(11,12)15-7/h4-8H,3H2,1-2H3,(H2,10,11,12)/t5-,6?,7?,8-/m1/s1
InChIKeyCMVPVFNCKPGMCP-LFHVAVFRSA-N
MW247.00 g/mol
LogP-0.24
Rot. Bonds3

About CID 59905629

CID 59905629 (PubChem CID 59905629) has the molecular formula C8H15BNO5P and a molecular weight of 247.00 g/mol.

Molecular Properties

Compound NameCID 59905629
PubChem CID59905629
Molecular FormulaC8H15BNO5P
Molecular Weight247.00 g/mol
Exact Mass247.08
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COC(C)C)C2OP(=O)(O)NC21
InChIInChI=1S/C8H15BNO5P/c1-4(2)13-3-5-7-6(8(9)14-5)10-16(11,12)15-7/h4-8H,3H2,1-2H3,(H2,10,11,12)/t5-,6?,7?,8-/m1/s1
InChIKeyCMVPVFNCKPGMCP-LFHVAVFRSA-N
XLogP-0.24
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.00
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59905629?
The IUPAC name of CID 59905629 (CID 59905629) is not available.
What is the SMILES notation for CID 59905629?
The canonical SMILES for CID 59905629 is [B][C@@H]1O[C@H](COC(C)C)C2OP(=O)(O)NC21.
What is the InChIKey of CID 59905629?
The InChIKey is CMVPVFNCKPGMCP-LFHVAVFRSA-N. The full InChI is InChI=1S/C8H15BNO5P/c1-4(2)13-3-5-7-6(8(9)14-5)10-16(11,12)15-7/h4-8H,3H2,1-2H3,(H2,10,11,12)/t5-,6?,7?,8-/m1/s1.
What are the key properties of CID 59905629?
CID 59905629 has a molecular weight of 247.00 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59905629 is sourced from PubChem (CID 59905629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).