CID 58241713

C12H18BNO5 — CID 58241713

IUPAC—
SMILES[B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O
InChIInChI=1S/C12H18BNO5/c13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h10,15H,1-8H2
InChIKeySJISXFYWAASXDI-UHFFFAOYSA-N
MW267.09 g/mol
LogP-0.55
Rot. Bonds9

About CID 58241713

CID 58241713 (PubChem CID 58241713) has the molecular formula C12H18BNO5 and a molecular weight of 267.09 g/mol.

Molecular Properties

Compound NameCID 58241713
PubChem CID58241713
Molecular FormulaC12H18BNO5
Molecular Weight267.09 g/mol
Exact Mass267.13
IUPAC Name—
SMILES[B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O
InChIInChI=1S/C12H18BNO5/c13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h10,15H,1-8H2
InChIKeySJISXFYWAASXDI-UHFFFAOYSA-N
XLogP-0.55
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.09
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 160900635
CID 160900635
8-[2-[2-[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-5-oxoheptoxy]ethoxy]ethoxy]-4-oxooctanoic acid
CID 58071238
2-[2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxohexoxy]ethoxy]-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]acetamide
CID 58143581
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
(2R)-7-(dimethylamino)-2-[[2,5-dioxo-1-[3-oxo-6-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]hexyl]pyrrolidin-3-yl]sulfanylmethyl]-N-methyl-4-oxoheptanamide
CID 159508901
1-(3,20-dioxohenicosyl)-3-methylpyrrolidine-2,5-dione
CID 58143563
2-[3-[2-[6-(2,5-dioxo-3-prop-1-en-2-ylpyrrolidin-1-yl)-4-oxohexoxy]ethoxy]propanoylamino]-3-methylbutanoic acid;ethane
CID 162284245
12-(3-methyl-2,5-dioxopyrrolidin-1-yl)-10-oxo-N-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethyl]dodecanamide
CID 58143532
2-[3-(2-hydroxyethoxy)propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 114171092
3-tert-butyl-1-(3-oxoheptyl)pyrrolidine-2,5-dione
CID 58051575
1-[6-(3-methylbutoxy)-4-oxohexyl]-3-propan-2-ylpyrrolidine-2,5-dione
CID 157219213
21-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-18-oxohenicosanoic acid
CID 58249220

Frequently Asked Questions

What is the IUPAC name of CID 58241713?
The IUPAC name of CID 58241713 (CID 58241713) is not available.
What is the SMILES notation for CID 58241713?
The canonical SMILES for CID 58241713 is [B]C1CC(=O)N(CCC(=O)CCCOCCO)C1=O.
What is the InChIKey of CID 58241713?
The InChIKey is SJISXFYWAASXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO5/c13-10-8-11(17)14(12(10)18)4-3-9(16)2-1-6-19-7-5-15/h10,15H,1-8H2.
What are the key properties of CID 58241713?
CID 58241713 has a molecular weight of 267.09 g/mol, XLogP of -0.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58241713 is sourced from PubChem (CID 58241713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).