ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid

C15H21NO6 — CID 159331951

IUPACethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(N)=O.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O2.C3H7NO2.C3H4O2/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-6-3(4)5;1-2-3(4)5/h1-5,9H,6-7H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyLFBJLTPNSVJYEW-UHFFFAOYSA-N
MW311.33 g/mol
LogP1.82
Rot. Bonds5

About ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid

ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid (PubChem CID 159331951) has the molecular formula C15H21NO6 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid.

Molecular Properties

Compound Nameethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
PubChem CID159331951
Molecular FormulaC15H21NO6
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Nameethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid
SMILESC=CC(=O)O.CCOC(N)=O.c1ccc(OCC2CO2)cc1
InChIInChI=1S/C9H10O2.C3H7NO2.C3H4O2/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-6-3(4)5;1-2-3(4)5/h1-5,9H,6-7H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)
InChIKeyLFBJLTPNSVJYEW-UHFFFAOYSA-N
XLogP1.82
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

but-1-ene;2-(phenoxymethyl)oxirane
CID 142029605
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
ethane;tetrakis(2-(phenoxymethyl)oxirane)
CID 160621496
ethene;2-(phenoxymethyl)oxirane
CID 135283522
ethane;(2S)-2-(phenoxymethyl)oxirane
CID 164913694
ethyl carbamate;phthalic acid;prop-2-enoic acid
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1,1'-biphenyl;2-(phenoxymethyl)oxirane;propane
CID 90797707
1,1'-biphenyl;(Z)-but-2-enedioic acid;ethyl carbamate;prop-2-enoic acid
CID 70478744
bis(1,4-diethylbenzene);tris(2-(phenoxymethyl)oxirane)
CID 158955106
carbanide;ethane;methane;tris(2-(phenoxymethyl)oxirane);bis(yttrium)
CID 162167972
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
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CID 175346803

Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid?
The IUPAC name of ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid (CID 159331951) is ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid.
What is the SMILES notation for ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid?
The canonical SMILES for ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid is C=CC(=O)O.CCOC(N)=O.c1ccc(OCC2CO2)cc1.
What is the InChIKey of ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid?
The InChIKey is LFBJLTPNSVJYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C3H7NO2.C3H4O2/c1-2-4-8(5-3-1)10-6-9-7-11-9;1-2-6-3(4)5;1-2-3(4)5/h1-5,9H,6-7H2;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5).
What are the key properties of ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid?
ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid has a molecular weight of 311.33 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;2-(phenoxymethyl)oxirane;prop-2-enoic acid is sourced from PubChem (CID 159331951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).