[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C14H23NO6 — CID 20643829

IUPAC[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C14H23NO6/c1-10(2)13(18)20-7-6-11(16)15-8-12(17)21-14(3,4)9-19-5/h1,6-9H2,2-5H3,(H,15,16)
InChIKeyKNQUVOHOGNWAFO-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.58
Rot. Bonds9

About [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643829) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643829
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C14H23NO6/c1-10(2)13(18)20-7-6-11(16)15-8-12(17)21-14(3,4)9-19-5/h1,6-9H2,2-5H3,(H,15,16)
InChIKeyKNQUVOHOGNWAFO-UHFFFAOYSA-N
XLogP0.58
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.58
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-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643829) is [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCC(=O)OC(C)(C)COC.
What is the InChIKey of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is KNQUVOHOGNWAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO6/c1-10(2)13(18)20-7-6-11(16)15-8-12(17)21-14(3,4)9-19-5/h1,6-9H2,2-5H3,(H,15,16).
What are the key properties of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 0.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).