tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate

C19H25FO5 — CID 135077028

IUPACtert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(OC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C19H25FO5/c1-12(16(21)24-18(2,3)4)15(13-10-8-9-11-14(13)20)23-17(22)25-19(5,6)7/h8-11,15H,1H2,2-7H3
InChIKeyIFAXOJWFSDEISS-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.72
Rot. Bonds4

About tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate

tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate (PubChem CID 135077028) has the molecular formula C19H25FO5 and a molecular weight of 352.40 g/mol. Its IUPAC name is tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
PubChem CID135077028
Molecular FormulaC19H25FO5
Molecular Weight352.40 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)C(OC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C19H25FO5/c1-12(16(21)24-18(2,3)4)15(13-10-8-9-11-14(13)20)23-17(22)25-19(5,6)7/h8-11,15H,1H2,2-7H3
InChIKeyIFAXOJWFSDEISS-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.72
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 [1-(2-methoxyphenyl)-2-methylidene-3-oxobutyl] carbonate
CID 53382208
methyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy-phenylmethyl]prop-2-enoate
CID 11323789
tert-butyl 2-[(2-bromophenyl)-fluoromethyl]prop-2-enoate
CID 165388359
tert-butyl (2,3,3-trifluoro-1-phenylprop-2-enyl) carbonate
CID 122223212
[1-(2-fluorophenyl)-2-(4-methoxybenzoyl)prop-2-enyl] acetate
CID 118736247
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
tert-butyl N-[(1S)-1-(2-fluorophenyl)-2-hydroxyethyl]carbamate
CID 86328737
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
(2R,3S)-3-(2-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7176465
tert-butyl 2-[(3-bromo-2-hydroxyphenyl)-hydroxymethyl]prop-2-enoate
CID 12051136
3-[(S)-(2-fluorophenyl)-hydroxymethyl]but-3-en-2-one
CID 130607849

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate (CID 135077028) is tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)C(OC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
The InChIKey is IFAXOJWFSDEISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FO5/c1-12(16(21)24-18(2,3)4)15(13-10-8-9-11-14(13)20)23-17(22)25-19(5,6)7/h8-11,15H,1H2,2-7H3.
What are the key properties of tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate?
tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate has a molecular weight of 352.40 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonyloxy]methyl]prop-2-enoate is sourced from PubChem (CID 135077028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).