CID 58607752

C12H17BN2O5 — CID 58607752

IUPAC—
SMILES[B]C(=O)NC(C=CC(=O)OCC)CC1OCCNC1=O
InChIInChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyUOTJJVFJAMJIEL-UHFFFAOYSA-N
MW280.09 g/mol
LogP-0.74
Rot. Bonds6

About CID 58607752

CID 58607752 (PubChem CID 58607752) has the molecular formula C12H17BN2O5 and a molecular weight of 280.09 g/mol.

Molecular Properties

Compound NameCID 58607752
PubChem CID58607752
Molecular FormulaC12H17BN2O5
Molecular Weight280.09 g/mol
Exact Mass280.12
IUPAC Name—
SMILES[B]C(=O)NC(C=CC(=O)OCC)CC1OCCNC1=O
InChIInChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18)
InChIKeyUOTJJVFJAMJIEL-UHFFFAOYSA-N
XLogP-0.74
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58607752?
The IUPAC name of CID 58607752 (CID 58607752) is not available.
What is the SMILES notation for CID 58607752?
The canonical SMILES for CID 58607752 is [B]C(=O)NC(C=CC(=O)OCC)CC1OCCNC1=O.
What is the InChIKey of CID 58607752?
The InChIKey is UOTJJVFJAMJIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O5/c1-2-19-10(16)4-3-8(15-12(13)18)7-9-11(17)14-5-6-20-9/h3-4,8-9H,2,5-7H2,1H3,(H,14,17)(H,15,18).
What are the key properties of CID 58607752?
CID 58607752 has a molecular weight of 280.09 g/mol, XLogP of -0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58607752 is sourced from PubChem (CID 58607752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).