[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C13H21NO6 — CID 20643839

IUPAC[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)COC
InChIInChI=1S/C13H21NO6/c1-9(2)13(17)19-6-5-11(15)14-7-12(16)20-10(3)8-18-4/h10H,1,5-8H2,2-4H3,(H,14,15)
InChIKeyXPQJWHOSVZYAHC-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.19
Rot. Bonds9

About [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643839) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643839
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)COC
InChIInChI=1S/C13H21NO6/c1-9(2)13(17)19-6-5-11(15)14-7-12(16)20-10(3)8-18-4/h10H,1,5-8H2,2-4H3,(H,14,15)
InChIKeyXPQJWHOSVZYAHC-UHFFFAOYSA-N
XLogP0.19
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643839) is [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)COC.
What is the InChIKey of [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is XPQJWHOSVZYAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-9(2)13(17)19-6-5-11(15)14-7-12(16)20-10(3)8-18-4/h10H,1,5-8H2,2-4H3,(H,14,15).
What are the key properties of [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 287.31 g/mol, XLogP of 0.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).