CID 171771032

C10H11BF2NO4 — CID 171771032

IUPAC—
SMILESC[C@@](N)(Cc1ccc(O[B]O)c(F)c1F)C(=O)O
InChIInChI=1S/C10H11BF2NO4/c1-10(14,9(15)16)4-5-2-3-6(18-11-17)8(13)7(5)12/h2-3,17H,4,14H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyKJYVWNLDJSNOTH-SNVBAGLBSA-N
MW258.01 g/mol
LogP0.21
Rot. Bonds5

About CID 171771032

CID 171771032 (PubChem CID 171771032) has the molecular formula C10H11BF2NO4 and a molecular weight of 258.01 g/mol.

Molecular Properties

Compound NameCID 171771032
PubChem CID171771032
Molecular FormulaC10H11BF2NO4
Molecular Weight258.01 g/mol
Exact Mass258.07
IUPAC Name—
SMILESC[C@@](N)(Cc1ccc(O[B]O)c(F)c1F)C(=O)O
InChIInChI=1S/C10H11BF2NO4/c1-10(14,9(15)16)4-5-2-3-6(18-11-17)8(13)7(5)12/h2-3,17H,4,14H2,1H3,(H,15,16)/t10-/m1/s1
InChIKeyKJYVWNLDJSNOTH-SNVBAGLBSA-N
XLogP0.21
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.01
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 171771032 with MolForge

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

Launch Full Analysis

Related Compounds

CID 171771046
CID 171771046
CID 171771019
CID 171771019
(2S)-2-amino-3-[3-fluoro-2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 67941698
3-(2,3-difluoro-4-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117362174
2-amino-3-(4-borono-2-fluorophenyl)-2-methylpropanoic acid
CID 175991442
(2S)-2-amino-3-[2-(fluoromethyl)-4-hydroxyphenyl]-2-methylpropanoic acid
CID 54032216
2-amino-2-methyl-3-(5-methylthiophen-2-yl)propanoic acid
CID 67184576
(2S)-2-amino-3-(2-amino-4-boronophenyl)-2-methylpropanoic acid
CID 166544653
2-amino-3-(2-bromophenyl)-2-methylpropanoic acid
CID 53401931
2-amino-3-(2-fluoro-6-methylphenyl)-2-methylpropanoic acid
CID 123986153
(2S)-2-amino-3-(4-borono-2,6-difluorophenyl)-2-methylpropanoic acid
CID 166544620
2-amino-3-(3,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 3831656

Frequently Asked Questions

What is the IUPAC name of CID 171771032?
The IUPAC name of CID 171771032 (CID 171771032) is not available.
What is the SMILES notation for CID 171771032?
The canonical SMILES for CID 171771032 is C[C@@](N)(Cc1ccc(O[B]O)c(F)c1F)C(=O)O.
What is the InChIKey of CID 171771032?
The InChIKey is KJYVWNLDJSNOTH-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H11BF2NO4/c1-10(14,9(15)16)4-5-2-3-6(18-11-17)8(13)7(5)12/h2-3,17H,4,14H2,1H3,(H,15,16)/t10-/m1/s1.
What are the key properties of CID 171771032?
CID 171771032 has a molecular weight of 258.01 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171771032 is sourced from PubChem (CID 171771032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).