ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate

C13H24N2O3 — CID 90685129

IUPACethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NC(CC)C(C(=O)OCC)N(C)C
InChIInChI=1S/C13H24N2O3/c1-7-10(14-12(16)9(3)4)11(15(5)6)13(17)18-8-2/h10-11H,3,7-8H2,1-2,4-6H3,(H,14,16)
InChIKeyZQQPSJBXUKWFSI-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.95
Rot. Bonds7

About ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate

ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate (PubChem CID 90685129) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate.

Molecular Properties

Compound Nameethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate
PubChem CID90685129
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate
SMILESC=C(C)C(=O)NC(CC)C(C(=O)OCC)N(C)C
InChIInChI=1S/C13H24N2O3/c1-7-10(14-12(16)9(3)4)11(15(5)6)13(17)18-8-2/h10-11H,3,7-8H2,1-2,4-6H3,(H,14,16)
InChIKeyZQQPSJBXUKWFSI-UHFFFAOYSA-N
XLogP0.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate?
The IUPAC name of ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate (CID 90685129) is ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate.
What is the SMILES notation for ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate?
The canonical SMILES for ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate is C=C(C)C(=O)NC(CC)C(C(=O)OCC)N(C)C.
What is the InChIKey of ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate?
The InChIKey is ZQQPSJBXUKWFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-7-10(14-12(16)9(3)4)11(15(5)6)13(17)18-8-2/h10-11H,3,7-8H2,1-2,4-6H3,(H,14,16).
What are the key properties of ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate?
ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate has a molecular weight of 256.35 g/mol, XLogP of 0.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(dimethylamino)-3-(2-methylprop-2-enoylamino)pentanoate is sourced from PubChem (CID 90685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).