tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate

C17H22O5 — CID 53382208

IUPACtert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate
SMILESC=C(C(C)=O)C(OC(=O)OC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C17H22O5/c1-11(12(2)18)15(21-16(19)22-17(3,4)5)13-9-7-8-10-14(13)20-6/h7-10,15H,1H2,2-6H3
InChIKeyJOXNRHPDLYIXST-UHFFFAOYSA-N
MW306.36 g/mol
LogP3.83
Rot. Bonds5

About tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate

tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate (PubChem CID 53382208) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate
PubChem CID53382208
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Nametert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate
SMILESC=C(C(C)=O)C(OC(=O)OC(C)(C)C)c1ccccc1OC
InChIInChI=1S/C17H22O5/c1-11(12(2)18)15(21-16(19)22-17(3,4)5)13-9-7-8-10-14(13)20-6/h7-10,15H,1H2,2-6H3
InChIKeyJOXNRHPDLYIXST-UHFFFAOYSA-N
XLogP3.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 135077028
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
tert-butyl (2,6-dimethoxyphenyl) carbonate
CID 19982983
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
tert-butyl [(1S)-1-phenylprop-2-enyl] carbonate
CID 25140708
ethyl 2-[(4-methoxyphenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
CID 101472446
3-[(diphenylphosphinothioylamino)-(2-methoxyphenyl)methyl]but-3-en-2-one
CID 23643632
tert-butyl N-methoxy-N-[(1R)-1-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 134944637
3-(2-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630853

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate?
The IUPAC name of tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate (CID 53382208) is tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate.
What is the SMILES notation for tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate?
The canonical SMILES for tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate is C=C(C(C)=O)C(OC(=O)OC(C)(C)C)c1ccccc1OC.
What is the InChIKey of tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate?
The InChIKey is JOXNRHPDLYIXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-11(12(2)18)15(21-16(19)22-17(3,4)5)13-9-7-8-10-14(13)20-6/h7-10,15H,1H2,2-6H3.
What are the key properties of tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate?
tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate has a molecular weight of 306.36 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate is sourced from PubChem (CID 53382208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).