[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid

C15H18BNO5 — CID 66909060

IUPAC[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(OB(O)O)ccc2c1
InChIInChI=1S/C15H18BNO5/c1-15(2,3)21-14(18)17-12-6-4-11-9-13(22-16(19)20)7-5-10(11)8-12/h4-9,19-20H,1-3H3,(H,17,18)
InChIKeyPENZYJSTCZKNGT-UHFFFAOYSA-N
MW303.12 g/mol
LogP2.54
Rot. Bonds3

About [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid

[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid (PubChem CID 66909060) has the molecular formula C15H18BNO5 and a molecular weight of 303.12 g/mol. Its IUPAC name is [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid.

Molecular Properties

Compound Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
PubChem CID66909060
Molecular FormulaC15H18BNO5
Molecular Weight303.12 g/mol
Exact Mass303.13
IUPAC Name[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
SMILESCC(C)(C)OC(=O)Nc1ccc2cc(OB(O)O)ccc2c1
InChIInChI=1S/C15H18BNO5/c1-15(2,3)21-14(18)17-12-6-4-11-9-13(22-16(19)20)7-5-10(11)8-12/h4-9,19-20H,1-3H3,(H,17,18)
InChIKeyPENZYJSTCZKNGT-UHFFFAOYSA-N
XLogP2.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.12
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(7-hydroxynaphthalen-2-yl)carbamate
CID 59683245
[4-(methoxycarbonylamino)phenoxy]boronic acid
CID 142779925
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(4-formyl-3-methylphenyl)carbamate
CID 84797413
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-(2,6-dibromo-4-pyridinyl)carbamate
CID 121232345
tert-butyl N-(5-methylfuran-3-yl)carbamate
CID 130056498
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
CID 164562081
CID 164562081
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016

Frequently Asked Questions

What is the IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid?
The IUPAC name of [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid (CID 66909060) is [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid.
What is the SMILES notation for [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid?
The canonical SMILES for [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid is CC(C)(C)OC(=O)Nc1ccc2cc(OB(O)O)ccc2c1.
What is the InChIKey of [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid?
The InChIKey is PENZYJSTCZKNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BNO5/c1-15(2,3)21-14(18)17-12-6-4-11-9-13(22-16(19)20)7-5-10(11)8-12/h4-9,19-20H,1-3H3,(H,17,18).
What are the key properties of [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid?
[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid has a molecular weight of 303.12 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid is sourced from PubChem (CID 66909060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).