CID 58530117

C12H18BN4O4 — CID 58530117

IUPAC—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C12H18BN4O4/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t9-,10-/m0/s1
InChIKeyNTTJAOQCJJPSCG-UWVGGRQHSA-N
MW293.11 g/mol
LogP-1.36
Rot. Bonds4

About CID 58530117

CID 58530117 (PubChem CID 58530117) has the molecular formula C12H18BN4O4 and a molecular weight of 293.11 g/mol.

Molecular Properties

Compound NameCID 58530117
PubChem CID58530117
Molecular FormulaC12H18BN4O4
Molecular Weight293.11 g/mol
Exact Mass293.14
IUPAC Name—
SMILESO=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3O)CC1
InChIInChI=1S/C12H18BN4O4/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t9-,10-/m0/s1
InChIKeyNTTJAOQCJJPSCG-UWVGGRQHSA-N
XLogP-1.36
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 5-1.36
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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Related Compounds

[(4S,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 44183933
CID 58530017
CID 58530017
CID 58530019
CID 58530019
CID 58530043
CID 58530043
CID 58530075
CID 58530075
CID 58530096
CID 58530096
CID 58530132
CID 58530132
CID 58530155
CID 58530155
[(4R,6S)-2-oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 68795568
[2-Oxo-6-(piperidin-4-ylcarbamoyl)-1,3-diazabicyclo[2.2.1]heptan-3-yl] hydrogen sulfate
CID 68795749
CID 89687299
CID 89687299
CID 89687301
CID 89687301

Frequently Asked Questions

What is the IUPAC name of CID 58530117?
The IUPAC name of CID 58530117 (CID 58530117) is not available.
What is the SMILES notation for CID 58530117?
The canonical SMILES for CID 58530117 is O=C[B]N1CCC(NC(=O)[C@@H]2C[C@H]3CN2C(=O)N3O)CC1.
What is the InChIKey of CID 58530117?
The InChIKey is NTTJAOQCJJPSCG-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18BN4O4/c18-7-13-15-3-1-8(2-4-15)14-11(19)10-5-9-6-16(10)12(20)17(9)21/h7-10,21H,1-6H2,(H,14,19)/t9-,10-/m0/s1.
What are the key properties of CID 58530117?
CID 58530117 has a molecular weight of 293.11 g/mol, XLogP of -1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58530117 is sourced from PubChem (CID 58530117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).