methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate

C13H17NO6 — CID 141070388

IUPACmethyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate
SMILESCOOC(=O)N[C@@H](C)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO6/c1-8(14-13(16)20-19-4)12(15)10-7-9(17-2)5-6-11(10)18-3/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyYYNMCEGATPZTRT-QMMMGPOBSA-N
MW283.28 g/mol
LogP1.56
Rot. Bonds6

About methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate

methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate (PubChem CID 141070388) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate
PubChem CID141070388
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Namemethyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate
SMILESCOOC(=O)N[C@@H](C)C(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C13H17NO6/c1-8(14-13(16)20-19-4)12(15)10-7-9(17-2)5-6-11(10)18-3/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1
InChIKeyYYNMCEGATPZTRT-QMMMGPOBSA-N
XLogP1.56
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
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

1-(2,5-dimethoxyphenyl)-2-(propan-2-ylamino)propan-1-one
CID 82101101
methyl 3-(2,5-dimethoxyphenyl)-2-methyl-3-oxopropanoate
CID 112508924
methyl 2-chloro-3-(2,5-dimethoxyphenyl)-3-oxopropanoate
CID 112513730
1-(2,5-dimethoxyphenyl)-2,2-dimethoxyethanone
CID 79492414
2,2-dichloro-1-(2,5-dimethoxyphenyl)ethanone
CID 82626892
2-chloro-1-(2,5-dimethoxyphenyl)butan-1-one
CID 82254816
butan-2-yl 2,5-dimethoxybenzenecarboperoxoate
CID 173265640
1-(2,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707667
N-butan-2-yl-2-(2,5-dimethoxyphenyl)-2-oxoacetamide
CID 112510921
2-[(2,5-dimethoxybenzoyl)amino]butanoic acid
CID 43387399
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,5-dimethoxybenzamide
CID 18116626
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate?
The IUPAC name of methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate (CID 141070388) is methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate.
What is the SMILES notation for methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate?
The canonical SMILES for methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate is COOC(=O)N[C@@H](C)C(=O)c1cc(OC)ccc1OC.
What is the InChIKey of methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate?
The InChIKey is YYNMCEGATPZTRT-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17NO6/c1-8(14-13(16)20-19-4)12(15)10-7-9(17-2)5-6-11(10)18-3/h5-8H,1-4H3,(H,14,16)/t8-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate?
methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate has a molecular weight of 283.28 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(2,5-dimethoxyphenyl)-1-oxopropan-2-yl]carbamoperoxoate is sourced from PubChem (CID 141070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).