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'}

Analyze CID 58530117 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58529987
CID 58529987
(2S,5R)-N-(1-butylpiperidin-4-yl)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 126709987
tert-butyl 4-[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]piperidine-1-carboxylate;hydrate
CID 146454746
[2-[(1-methylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 74943588
(2S)-6-hydroxy-N',N'-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 90228644
[(2S,5R)-2-[(1-acetylpiperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134260566
(2S)-2-tert-butyl-2-[[[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbonyl]amino]carbamoyl]pyrrolidine-1-carboxylic acid
CID 118073765
(2R,5S)-N'-butanoyl-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carbohydrazide
CID 86694065
[(2S,5R)-2-[[1-(cyclopropylmethyl)piperidin-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 126709961
(2S,5R)-2-fluoro-6-hydroxy-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146346758
6-hydroxy-7-oxo-N-(phenylcarbamoyl)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 122423304
tert-butyl (4S)-4-[[(4R,6S)-2-oxo-3-phenylmethoxy-1,3-diazabicyclo[2.2.1]heptane-6-carbonyl]amino]azepane-1-carboxylate
CID 89169653

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).