1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate

C16H27NO5 — CID 174820807

IUPAC1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(CC)CC.C=CC(=O)OCC1CO1
InChIInChI=1S/C10H19NO2.C6H8O3/c1-6-11(7-2)9(5)13-10(12)8(3)4;1-2-6(7)9-4-5-3-8-5/h9H,3,6-7H2,1-2,4-5H3;2,5H,1,3-4H2
InChIKeyXRBABQBGUDVJRG-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.91
Rot. Bonds8

About 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate

1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate (PubChem CID 174820807) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate.

Molecular Properties

Compound Name1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
PubChem CID174820807
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
SMILESC=C(C)C(=O)OC(C)N(CC)CC.C=CC(=O)OCC1CO1
InChIInChI=1S/C10H19NO2.C6H8O3/c1-6-11(7-2)9(5)13-10(12)8(3)4;1-2-6(7)9-4-5-3-8-5/h9H,3,6-7H2,1-2,4-5H3;2,5H,1,3-4H2
InChIKeyXRBABQBGUDVJRG-UHFFFAOYSA-N
XLogP1.91
TPSA68.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
ethanol;oxiran-2-ylmethyl prop-2-enoate
CID 87285027
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
oxiran-2-ylmethyl prop-2-enoate;sulfane
CID 174424436
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
1,1-dichloroethene;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl prop-2-enoate
CID 157375556
(Z)-but-2-enedioic acid;oxiran-2-ylmethyl prop-2-enoate
CID 174820193
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
1-isocyanatopropan-2-yl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174829379
(1-heptan-3-ylcyclopropyl) 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 87131206
methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 87428070

Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The IUPAC name of 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate (CID 174820807) is 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate.
What is the SMILES notation for 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The canonical SMILES for 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate is C=C(C)C(=O)OC(C)N(CC)CC.C=CC(=O)OCC1CO1.
What is the InChIKey of 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
The InChIKey is XRBABQBGUDVJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C6H8O3/c1-6-11(7-2)9(5)13-10(12)8(3)4;1-2-6(7)9-4-5-3-8-5/h9H,3,6-7H2,1-2,4-5H3;2,5H,1,3-4H2.
What are the key properties of 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate?
1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate has a molecular weight of 313.39 g/mol, XLogP of 1.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate is sourced from PubChem (CID 174820807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).