[4-(phenylmethoxycarbonylamino)phenyl]boronic acid

C14H14BNO4 — CID 2773322

IUPAC[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1
InChIInChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKeyKYCQBMOJDXVNIC-UHFFFAOYSA-N
MW271.08 g/mol
LogP1.12
Rot. Bonds4

About [4-(phenylmethoxycarbonylamino)phenyl]boronic acid

[4-(phenylmethoxycarbonylamino)phenyl]boronic acid (PubChem CID 2773322) has the molecular formula C14H14BNO4 and a molecular weight of 271.08 g/mol. Its IUPAC name is [4-(phenylmethoxycarbonylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
PubChem CID2773322
Molecular FormulaC14H14BNO4
Molecular Weight271.08 g/mol
Exact Mass271.10
IUPAC Name[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1
InChIInChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17)
InChIKeyKYCQBMOJDXVNIC-UHFFFAOYSA-N
XLogP1.12
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(phenylmethoxycarbonylamino)phenyl]boronic acid 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 [4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The IUPAC name of [4-(phenylmethoxycarbonylamino)phenyl]boronic acid (CID 2773322) is [4-(phenylmethoxycarbonylamino)phenyl]boronic acid.
What is the SMILES notation for [4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The canonical SMILES for [4-(phenylmethoxycarbonylamino)phenyl]boronic acid is O=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1.
What is the InChIKey of [4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The InChIKey is KYCQBMOJDXVNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO4/c17-14(20-10-11-4-2-1-3-5-11)16-13-8-6-12(7-9-13)15(18)19/h1-9,18-19H,10H2,(H,16,17).
What are the key properties of [4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
[4-(phenylmethoxycarbonylamino)phenyl]boronic acid has a molecular weight of 271.08 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(phenylmethoxycarbonylamino)phenyl]boronic acid is sourced from PubChem (CID 2773322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).