[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate

C9H15NO4 — CID 174992318

IUPAC[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)OCC)N(C)C
InChIInChI=1S/C9H15NO4/c1-5-7(11)14-8(10(3)4)9(12)13-6-2/h5,8H,1,6H2,2-4H3
InChIKeyATSJWLFDSIWQBE-UHFFFAOYSA-N
MW201.22 g/mol
LogP0.17
Rot. Bonds5

About [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate

[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate (PubChem CID 174992318) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate.

Molecular Properties

Compound Name[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
PubChem CID174992318
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate
SMILESC=CC(=O)OC(C(=O)OCC)N(C)C
InChIInChI=1S/C9H15NO4/c1-5-7(11)14-8(10(3)4)9(12)13-6-2/h5,8H,1,6H2,2-4H3
InChIKeyATSJWLFDSIWQBE-UHFFFAOYSA-N
XLogP0.17
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-aminopropyl prop-2-enoate;butane
CID 87190109
1-(dimethylamino)propyl prop-2-enoate;hydrofluoride
CID 173036316
1-(dimethylamino)ethyl prop-2-enoate;ethyl hydrogen sulfate
CID 174549517
ethyl prop-2-enoate;sulfane
CID 157093783
ethenamine;ethyl prop-2-enoate
CID 22022699
ethyl prop-2-enoate;hydroiodide
CID 159738872
ethyl prop-2-enoate;hydrochloride
CID 87359594
1-(dimethylamino)decyl prop-2-enoate
CID 88815695
1-bromobutyl prop-2-enoate;N,N-dimethylmethanamine
CID 87224852
2-aminopropanamide;1-(dimethylamino)ethyl prop-2-enoate
CID 174598026
1-(dimethylamino)prop-2-enyl prop-2-enoate
CID 87262615
1-aminopropyl prop-2-enoate;2-(dimethylamino)propanoic acid
CID 174713599

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate?
The IUPAC name of [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate (CID 174992318) is [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate.
What is the SMILES notation for [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate?
The canonical SMILES for [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate is C=CC(=O)OC(C(=O)OCC)N(C)C.
What is the InChIKey of [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate?
The InChIKey is ATSJWLFDSIWQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-5-7(11)14-8(10(3)4)9(12)13-6-2/h5,8H,1,6H2,2-4H3.
What are the key properties of [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate?
[1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-2-ethoxy-2-oxoethyl] prop-2-enoate is sourced from PubChem (CID 174992318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).