tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate

C14H17NO4 — CID 142907046

IUPACtert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(OC(N)=O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-12(16)8-7-10-5-4-6-11(9-10)18-13(15)17/h4-9H,1-3H3,(H2,15,17)/b8-7+
InChIKeyUWFMZBWISIRPGP-BQYQJAHWSA-N
MW263.29 g/mol
LogP2.50
Rot. Bonds3

About tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate

tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate (PubChem CID 142907046) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate
PubChem CID142907046
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nametert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1cccc(OC(N)=O)c1
InChIInChI=1S/C14H17NO4/c1-14(2,3)19-12(16)8-7-10-5-4-6-11(9-10)18-13(15)17/h4-9H,1-3H3,(H2,15,17)/b8-7+
InChIKeyUWFMZBWISIRPGP-BQYQJAHWSA-N
XLogP2.50
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 141348637
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl 3-(3-amino-4-phenylphenyl)prop-2-enoate
CID 66597716
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854728

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate (CID 142907046) is tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1cccc(OC(N)=O)c1.
What is the InChIKey of tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate?
The InChIKey is UWFMZBWISIRPGP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-14(2,3)19-12(16)8-7-10-5-4-6-11(9-10)18-13(15)17/h4-9H,1-3H3,(H2,15,17)/b8-7+.
What are the key properties of tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate?
tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate has a molecular weight of 263.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate is sourced from PubChem (CID 142907046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).