CID 58530132

C13H19BFN4O4 — CID 58530132

IUPAC—
SMILESO=C[B]N1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)[C@H](F)C1
InChIInChI=1S/C13H19BFN4O4/c15-9-6-17(14-7-20)4-3-10(9)16-12(21)11-2-1-8-5-18(11)13(22)19(8)23/h7-11,23H,1-6H2,(H,16,21)/t8-,9-,10+,11+/m1/s1
InChIKeyUNGCQIGSSFIMDO-ZNSHCXBVSA-N
MW325.13 g/mol
LogP-1.02
Rot. Bonds4

About CID 58530132

CID 58530132 (PubChem CID 58530132) has the molecular formula C13H19BFN4O4 and a molecular weight of 325.13 g/mol.

Molecular Properties

Compound NameCID 58530132
PubChem CID58530132
Molecular FormulaC13H19BFN4O4
Molecular Weight325.13 g/mol
Exact Mass325.15
IUPAC Name—
SMILESO=C[B]N1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)[C@H](F)C1
InChIInChI=1S/C13H19BFN4O4/c15-9-6-17(14-7-20)4-3-10(9)16-12(21)11-2-1-8-5-18(11)13(22)19(8)23/h7-11,23H,1-6H2,(H,16,21)/t8-,9-,10+,11+/m1/s1
InChIKeyUNGCQIGSSFIMDO-ZNSHCXBVSA-N
XLogP-1.02
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.13
LogP ≤ 5-1.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58530132?
The IUPAC name of CID 58530132 (CID 58530132) is not available.
What is the SMILES notation for CID 58530132?
The canonical SMILES for CID 58530132 is O=C[B]N1CC[C@H](NC(=O)[C@@H]2CC[C@@H]3CN2C(=O)N3O)[C@H](F)C1.
What is the InChIKey of CID 58530132?
The InChIKey is UNGCQIGSSFIMDO-ZNSHCXBVSA-N. The full InChI is InChI=1S/C13H19BFN4O4/c15-9-6-17(14-7-20)4-3-10(9)16-12(21)11-2-1-8-5-18(11)13(22)19(8)23/h7-11,23H,1-6H2,(H,16,21)/t8-,9-,10+,11+/m1/s1.
What are the key properties of CID 58530132?
CID 58530132 has a molecular weight of 325.13 g/mol, XLogP of -1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530132 is sourced from PubChem (CID 58530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).