3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid

C11H11NO4 — CID 123813145

IUPAC3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(OC(N)=O)cc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(10(13)14)6-8-2-4-9(5-3-8)16-11(12)15/h2-6H,1H3,(H2,12,15)(H,13,14)
InChIKeyXGTWWUGQQOACJE-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.63
Rot. Bonds3

About 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid

3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid (PubChem CID 123813145) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
PubChem CID123813145
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid
SMILESCC(=Cc1ccc(OC(N)=O)cc1)C(=O)O
InChIInChI=1S/C11H11NO4/c1-7(10(13)14)6-8-2-4-9(5-3-8)16-11(12)15/h2-6H,1H3,(H2,12,15)(H,13,14)
InChIKeyXGTWWUGQQOACJE-UHFFFAOYSA-N
XLogP1.63
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
(E)-2-methyl-3-(4-propanoyloxyphenyl)prop-2-enoic acid
CID 70408331
3-[4-(4-acetyloxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 56627182
3-(4-carbamoylphenyl)-2-methylprop-2-enoic acid
CID 79725913
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
(Z)-2-methyl-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 124656957
(E)-3-[4-(carboxymethoxy)phenyl]-2-methylprop-2-enoic acid
CID 170872967
(E)-3-(4-iodophenyl)-2-methylprop-2-enoic acid
CID 6312944
3-(4-acetylphenyl)-2-methylprop-2-enoic acid
CID 67022362
(E)-3-(4-chlorophenyl)-2-methylprop-2-enoic acid;ethane
CID 156638476
magnesium;hydride;3-(4-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 173177679
(E)-4-(4-methoxyphenyl)-3-methyl-2-oxobut-3-enoic acid
CID 57435525

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid?
The IUPAC name of 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid (CID 123813145) is 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid is CC(=Cc1ccc(OC(N)=O)cc1)C(=O)O.
What is the InChIKey of 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid?
The InChIKey is XGTWWUGQQOACJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-7(10(13)14)6-8-2-4-9(5-3-8)16-11(12)15/h2-6H,1H3,(H2,12,15)(H,13,14).
What are the key properties of 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid?
3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyloxyphenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 123813145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).