[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate

C19H22O6 — CID 146164473

IUPAC[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H](COOC(C)(C)C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H22O6/c1-19(2,3)25-23-12-16(18(21)22-4)24-17(20)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16H,12H2,1-4H3/t16-/m1/s1
InChIKeyYVNVEHPGJJSQMD-MRXNPFEDSA-N
MW346.38 g/mol
LogP3.28
Rot. Bonds6

About [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate

[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate (PubChem CID 146164473) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate.

Molecular Properties

Compound Name[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate
PubChem CID146164473
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Name[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate
SMILESCOC(=O)[C@@H](COOC(C)(C)C)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C19H22O6/c1-19(2,3)25-23-12-16(18(21)22-4)24-17(20)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16H,12H2,1-4H3/t16-/m1/s1
InChIKeyYVNVEHPGJJSQMD-MRXNPFEDSA-N
XLogP3.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
methyl 2-methyl-3-naphthalen-1-yl-3-oxopropanoate
CID 62715188
(1-oxo-1-phenylpentan-2-yl) naphthalene-1-carboxylate
CID 175494849
but-3-yn-2-yl naphthalene-1-carboxylate
CID 20569047
(2-methoxycarbonyl-6-propanoylphenyl) naphthalene-1-carboxylate
CID 19972770
methyl 3-hydroxy-2-[methoxy(naphthalene-1-carbonyl)amino]propanoate
CID 88995479
[(1R)-1-dimethoxyphosphorylprop-2-enyl] naphthalene-1-carboxylate
CID 139248637
naphthalene-1-carbonyl 5-aminonaphthalene-1-carboxylate
CID 174648773
cyanomethyl naphthalene-1-carboxylate
CID 2477503
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The IUPAC name of [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate (CID 146164473) is [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate.
What is the SMILES notation for [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The canonical SMILES for [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate is COC(=O)[C@@H](COOC(C)(C)C)OC(=O)c1cccc2ccccc12.
What is the InChIKey of [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate?
The InChIKey is YVNVEHPGJJSQMD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22O6/c1-19(2,3)25-23-12-16(18(21)22-4)24-17(20)15-11-7-9-13-8-5-6-10-14(13)15/h5-11,16H,12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate?
[(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-tert-butylperoxy-1-methoxy-1-oxopropan-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 146164473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).