CID 161320267

C17H22BNO6 — CID 161320267

IUPAC—
SMILES[B][C@H]1C[C@@H](OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1
InChIInChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1
InChIKeyDCCXPWTWHRYOQH-RBSFLKMASA-N
MW347.18 g/mol
LogP0.80
Rot. Bonds8

About CID 161320267

CID 161320267 (PubChem CID 161320267) has the molecular formula C17H22BNO6 and a molecular weight of 347.18 g/mol.

Molecular Properties

Compound NameCID 161320267
PubChem CID161320267
Molecular FormulaC17H22BNO6
Molecular Weight347.18 g/mol
Exact Mass347.15
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1
InChIInChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1
InChIKeyDCCXPWTWHRYOQH-RBSFLKMASA-N
XLogP0.80
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 161320267?
The IUPAC name of CID 161320267 (CID 161320267) is not available.
What is the SMILES notation for CID 161320267?
The canonical SMILES for CID 161320267 is [B][C@H]1C[C@@H](OC(=O)COc2ccc(OCC(=O)NC)cc2)[C@@H](CC)O1.
What is the InChIKey of CID 161320267?
The InChIKey is DCCXPWTWHRYOQH-RBSFLKMASA-N. The full InChI is InChI=1S/C17H22BNO6/c1-3-13-14(8-15(18)24-13)25-17(21)10-23-12-6-4-11(5-7-12)22-9-16(20)19-2/h4-7,13-15H,3,8-10H2,1-2H3,(H,19,20)/t13-,14-,15-/m1/s1.
What are the key properties of CID 161320267?
CID 161320267 has a molecular weight of 347.18 g/mol, XLogP of 0.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161320267 is sourced from PubChem (CID 161320267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).