CID 91399380

C12H20BNO5 — CID 91399380

IUPAC—
SMILES[B]C(C)(C)CC(C)(C)NC(=O)C(=O)OC(C)OC=O
InChIInChI=1S/C12H20BNO5/c1-8(18-7-15)19-10(17)9(16)14-12(4,5)6-11(2,3)13/h7-8H,6H2,1-5H3,(H,14,16)
InChIKeyYTGGRZGPLHRPOI-UHFFFAOYSA-N
MW269.11 g/mol
LogP0.70
Rot. Bonds6

About CID 91399380

CID 91399380 (PubChem CID 91399380) has the molecular formula C12H20BNO5 and a molecular weight of 269.11 g/mol.

Molecular Properties

Compound NameCID 91399380
PubChem CID91399380
Molecular FormulaC12H20BNO5
Molecular Weight269.11 g/mol
Exact Mass269.14
IUPAC Name—
SMILES[B]C(C)(C)CC(C)(C)NC(=O)C(=O)OC(C)OC=O
InChIInChI=1S/C12H20BNO5/c1-8(18-7-15)19-10(17)9(16)14-12(4,5)6-11(2,3)13/h7-8H,6H2,1-5H3,(H,14,16)
InChIKeyYTGGRZGPLHRPOI-UHFFFAOYSA-N
XLogP0.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 91399380?
The IUPAC name of CID 91399380 (CID 91399380) is not available.
What is the SMILES notation for CID 91399380?
The canonical SMILES for CID 91399380 is [B]C(C)(C)CC(C)(C)NC(=O)C(=O)OC(C)OC=O.
What is the InChIKey of CID 91399380?
The InChIKey is YTGGRZGPLHRPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO5/c1-8(18-7-15)19-10(17)9(16)14-12(4,5)6-11(2,3)13/h7-8H,6H2,1-5H3,(H,14,16).
What are the key properties of CID 91399380?
CID 91399380 has a molecular weight of 269.11 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91399380 is sourced from PubChem (CID 91399380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).