[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid

C13H15NO4 — CID 66993357

IUPAC[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid
SMILESC=C(C)C(=O)OC(C)c1ccccc1NC(=O)O
InChIInChI=1S/C13H15NO4/c1-8(2)12(15)18-9(3)10-6-4-5-7-11(10)14-13(16)17/h4-7,9,14H,1H2,2-3H3,(H,16,17)
InChIKeyWDZCBIBIMIYXCE-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.96
Rot. Bonds4

About [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid

[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid (PubChem CID 66993357) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid
PubChem CID66993357
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid
SMILESC=C(C)C(=O)OC(C)c1ccccc1NC(=O)O
InChIInChI=1S/C13H15NO4/c1-8(2)12(15)18-9(3)10-6-4-5-7-11(10)14-13(16)17/h4-7,9,14H,1H2,2-3H3,(H,16,17)
InChIKeyWDZCBIBIMIYXCE-UHFFFAOYSA-N
XLogP2.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.96
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

1-(2,3-dihydroxyphenyl)ethyl 2-methylprop-2-enoate
CID 174632802
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
CID 140663803
N-[2-(1-methoxyethyl)phenyl]acetamide
CID 56609404
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
2-methyl-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 86076819
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[2-(difluoromethyl)phenyl]carbamic acid
CID 122515078
[2-hydroxy-1-(2-phenylphenyl)propyl] 2-methylprop-2-enoate
CID 142656372
1-(4-iodo-2-methylphenyl)ethyl 2-methylprop-2-enoate
CID 170396522
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid?
The IUPAC name of [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid (CID 66993357) is [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid.
What is the SMILES notation for [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid?
The canonical SMILES for [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid is C=C(C)C(=O)OC(C)c1ccccc1NC(=O)O.
What is the InChIKey of [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid?
The InChIKey is WDZCBIBIMIYXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(2)12(15)18-9(3)10-6-4-5-7-11(10)14-13(16)17/h4-7,9,14H,1H2,2-3H3,(H,16,17).
What are the key properties of [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid?
[2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid has a molecular weight of 249.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2-methylprop-2-enoyloxy)ethyl]phenyl]carbamic acid is sourced from PubChem (CID 66993357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).