CID 89025808

C16H22BNO3 — CID 89025808

IUPAC—
SMILES[B]c1ccc(COC2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C16H22BNO3/c1-12(2)21-16(19)18-9-7-15(8-10-18)20-11-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyMNCVRYMHDQIKJC-UHFFFAOYSA-N
MW287.17 g/mol
LogP2.01
Rot. Bonds4

About CID 89025808

CID 89025808 (PubChem CID 89025808) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol.

Molecular Properties

Compound NameCID 89025808
PubChem CID89025808
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name—
SMILES[B]c1ccc(COC2CCN(C(=O)OC(C)C)CC2)cc1
InChIInChI=1S/C16H22BNO3/c1-12(2)21-16(19)18-9-7-15(8-10-18)20-11-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3
InChIKeyMNCVRYMHDQIKJC-UHFFFAOYSA-N
XLogP2.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89025808?
The IUPAC name of CID 89025808 (CID 89025808) is not available.
What is the SMILES notation for CID 89025808?
The canonical SMILES for CID 89025808 is [B]c1ccc(COC2CCN(C(=O)OC(C)C)CC2)cc1.
What is the InChIKey of CID 89025808?
The InChIKey is MNCVRYMHDQIKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-12(2)21-16(19)18-9-7-15(8-10-18)20-11-13-3-5-14(17)6-4-13/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of CID 89025808?
CID 89025808 has a molecular weight of 287.17 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89025808 is sourced from PubChem (CID 89025808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).