CID 172851841

C16H21BN2O6 — CID 172851841

IUPAC—
SMILES[B]CCc1ccc(OC2CN(C[C@H](N)CC(=O)O)C2)c(C(=O)O)c1O
InChIInChI=1S/C16H21BN2O6/c17-4-3-9-1-2-12(14(15(9)22)16(23)24)25-11-7-19(8-11)6-10(18)5-13(20)21/h1-2,10-11,22H,3-8,18H2,(H,20,21)(H,23,24)/t10-/m1/s1
InChIKeyCCZSIHACRVEGNB-SNVBAGLBSA-N
MW348.16 g/mol
LogP0.08
Rot. Bonds9

About CID 172851841

CID 172851841 (PubChem CID 172851841) has the molecular formula C16H21BN2O6 and a molecular weight of 348.16 g/mol.

Molecular Properties

Compound NameCID 172851841
PubChem CID172851841
Molecular FormulaC16H21BN2O6
Molecular Weight348.16 g/mol
Exact Mass348.15
IUPAC Name—
SMILES[B]CCc1ccc(OC2CN(C[C@H](N)CC(=O)O)C2)c(C(=O)O)c1O
InChIInChI=1S/C16H21BN2O6/c17-4-3-9-1-2-12(14(15(9)22)16(23)24)25-11-7-19(8-11)6-10(18)5-13(20)21/h1-2,10-11,22H,3-8,18H2,(H,20,21)(H,23,24)/t10-/m1/s1
InChIKeyCCZSIHACRVEGNB-SNVBAGLBSA-N
XLogP0.08
TPSA133.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.16
LogP ≤ 50.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze CID 172851841 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 172851841?
The IUPAC name of CID 172851841 (CID 172851841) is not available.
What is the SMILES notation for CID 172851841?
The canonical SMILES for CID 172851841 is [B]CCc1ccc(OC2CN(C[C@H](N)CC(=O)O)C2)c(C(=O)O)c1O.
What is the InChIKey of CID 172851841?
The InChIKey is CCZSIHACRVEGNB-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H21BN2O6/c17-4-3-9-1-2-12(14(15(9)22)16(23)24)25-11-7-19(8-11)6-10(18)5-13(20)21/h1-2,10-11,22H,3-8,18H2,(H,20,21)(H,23,24)/t10-/m1/s1.
What are the key properties of CID 172851841?
CID 172851841 has a molecular weight of 348.16 g/mol, XLogP of 0.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172851841 is sourced from PubChem (CID 172851841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).