CID 59945611

C5H8BNO3 — CID 59945611

IUPAC—
SMILES[B]C(=O)C(N)CC(=O)OC
InChIInChI=1S/C5H8BNO3/c1-10-4(8)2-3(7)5(6)9/h3H,2,7H2,1H3
InChIKeyBPKSYJJEHKFAQX-UHFFFAOYSA-N
MW140.93 g/mol
LogP-1.43
Rot. Bonds3

About CID 59945611

CID 59945611 (PubChem CID 59945611) has the molecular formula C5H8BNO3 and a molecular weight of 140.93 g/mol.

Molecular Properties

Compound NameCID 59945611
PubChem CID59945611
Molecular FormulaC5H8BNO3
Molecular Weight140.93 g/mol
Exact Mass141.06
IUPAC Name—
SMILES[B]C(=O)C(N)CC(=O)OC
InChIInChI=1S/C5H8BNO3/c1-10-4(8)2-3(7)5(6)9/h3H,2,7H2,1H3
InChIKeyBPKSYJJEHKFAQX-UHFFFAOYSA-N
XLogP-1.43
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.93
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
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 59945611?
The IUPAC name of CID 59945611 (CID 59945611) is not available.
What is the SMILES notation for CID 59945611?
The canonical SMILES for CID 59945611 is [B]C(=O)C(N)CC(=O)OC.
What is the InChIKey of CID 59945611?
The InChIKey is BPKSYJJEHKFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO3/c1-10-4(8)2-3(7)5(6)9/h3H,2,7H2,1H3.
What are the key properties of CID 59945611?
CID 59945611 has a molecular weight of 140.93 g/mol, XLogP of -1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59945611 is sourced from PubChem (CID 59945611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).