molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid

C14H16BNO4 — CID 161029288

IUPACmolecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1.[H][H]
InChIInChI=1S/C14H14BNO4.H2/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);1H
InChIKeyTZJUIXDDXWZBDP-UHFFFAOYSA-N
MW273.10 g/mol
LogP1.36
Rot. Bonds4

About molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid

molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid (PubChem CID 161029288) has the molecular formula C14H16BNO4 and a molecular weight of 273.10 g/mol. Its IUPAC name is molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid.

Molecular Properties

Compound Namemolecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
PubChem CID161029288
Molecular FormulaC14H16BNO4
Molecular Weight273.10 g/mol
Exact Mass273.12
IUPAC Namemolecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid
SMILESO=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1.[H][H]
InChIInChI=1S/C14H14BNO4.H2/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);1H
InChIKeyTZJUIXDDXWZBDP-UHFFFAOYSA-N
XLogP1.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
benzyl N-[4-(2-aminoethyl)phenyl]carbamate
CID 86810400
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[3-fluoro-4-(phenylmethoxycarbonylamino)phenyl]boronic acid
CID 44717603
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
benzyl N-[4-(4-methoxyphenyl)phenyl]carbamate
CID 102104858
benzyl N-(4-prop-2-enoxyphenyl)carbamate
CID 4952532
benzyl N-[4-(3-formyl-4-hydroxyphenyl)phenyl]carbamate
CID 53220686
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
[4-(phenylmethoxycarbonylamino)phenyl] cyclopropanecarboxylate
CID 67154778

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The IUPAC name of molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid (CID 161029288) is molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid.
What is the SMILES notation for molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The canonical SMILES for molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid is O=C(Nc1ccc(B(O)O)cc1)OCc1ccccc1.[H][H].
What is the InChIKey of molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
The InChIKey is TZJUIXDDXWZBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO4.H2/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);1H.
What are the key properties of molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid?
molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid has a molecular weight of 273.10 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;[4-(phenylmethoxycarbonylamino)phenyl]boronic acid is sourced from PubChem (CID 161029288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).