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

C13H21NO6 — CID 20643830

IUPAC[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C13H21NO6/c1-5-11(16)19-7-6-10(15)14-8-12(17)20-13(2,3)9-18-4/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeySLBDBPPTFQONDB-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.19
Rot. Bonds9

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

[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate (PubChem CID 20643830) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
PubChem CID20643830
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCC(=O)OC(C)(C)COC
InChIInChI=1S/C13H21NO6/c1-5-11(16)19-7-6-10(15)14-8-12(17)20-13(2,3)9-18-4/h5H,1,6-9H2,2-4H3,(H,14,15)
InChIKeySLBDBPPTFQONDB-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'}

Analyze [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate with MolForge

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Related Compounds

[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
CID 20643821
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
tert-butyl 2-(3-methoxypropanoylamino)acetate
CID 173312753
[5-(tert-butylamino)-5-oxopentyl] prop-2-enoate
CID 59532918
tert-butyl 2-(12-methoxydodecanoylamino)acetate
CID 15432302
(3-methyl-3-prop-2-enoyloxybutyl) prop-2-enoate
CID 19428987
tert-butyl 4-prop-2-enoyloxybutanoate
CID 150138200
(4-bromo-4-methyl-3-oxopentyl) prop-2-enoate
CID 154016726
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
methyl 2-(4-methoxybutanoylamino)acetate
CID 112729446
(2-methyl-4-prop-2-enoyloxybutan-2-yl) 7-hydroxy-7-methyloctanoate
CID 129212226
[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate
CID 164846052

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
The IUPAC name of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate (CID 20643830) is [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate is C=CC(=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] prop-2-enoate?
The InChIKey is SLBDBPPTFQONDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-5-11(16)19-7-6-10(15)14-8-12(17)20-13(2,3)9-18-4/h5H,1,6-9H2,2-4H3,(H,14,15).
What are the key properties of [3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-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-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate is sourced from PubChem (CID 20643830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).