ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid

C13H17NO5 — CID 87626969

IUPACethyl N-phenoxycarbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)NOc1ccccc1
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-12-9(11)10-13-8-6-4-3-5-7-8;1-3(2)4(5)6/h3-7H,2H2,1H3,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyNWAOLTKZAFVNRR-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.37
Rot. Bonds4

About ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid

ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid (PubChem CID 87626969) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Nameethyl N-phenoxycarbamate;2-methylprop-2-enoic acid
PubChem CID87626969
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl N-phenoxycarbamate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCOC(=O)NOc1ccccc1
InChIInChI=1S/C9H11NO3.C4H6O2/c1-2-12-9(11)10-13-8-6-4-3-5-7-8;1-3(2)4(5)6/h3-7H,2H2,1H3,(H,10,11);1H2,2H3,(H,5,6)
InChIKeyNWAOLTKZAFVNRR-UHFFFAOYSA-N
XLogP2.37
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 175308591
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2-methylaniline;2-methylprop-2-enoic acid
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CID 126715245
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CID 66831473
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
biphenylene;2-methylprop-2-enoic acid
CID 174864090
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CID 67581727

Frequently Asked Questions

What is the IUPAC name of ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid?
The IUPAC name of ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid (CID 87626969) is ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid.
What is the SMILES notation for ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid?
The canonical SMILES for ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCOC(=O)NOc1ccccc1.
What is the InChIKey of ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid?
The InChIKey is NWAOLTKZAFVNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C4H6O2/c1-2-12-9(11)10-13-8-6-4-3-5-7-8;1-3(2)4(5)6/h3-7H,2H2,1H3,(H,10,11);1H2,2H3,(H,5,6).
What are the key properties of ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid?
ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid has a molecular weight of 267.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-phenoxycarbamate;2-methylprop-2-enoic acid is sourced from PubChem (CID 87626969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).