ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

C15H21N3O9 — CID 14956737

IUPACethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(CC(=O)OCC)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C15H21N3O9/c1-4-25-10(19)7-16-13(22)17(8-11(20)26-5-2)15(24)18(14(16)23)9-12(21)27-6-3/h4-9H2,1-3H3
InChIKeyCWLRRBUAVONDQN-UHFFFAOYSA-N
MW387.35 g/mol
LogP-2.14
Rot. Bonds9

About ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 14956737) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID14956737
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Nameethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n(CC(=O)OCC)c(=O)n(CC(=O)OCC)c1=O
InChIInChI=1S/C15H21N3O9/c1-4-25-10(19)7-16-13(22)17(8-11(20)26-5-2)15(24)18(14(16)23)9-12(21)27-6-3/h4-9H2,1-3H3
InChIKeyCWLRRBUAVONDQN-UHFFFAOYSA-N
XLogP-2.14
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-diazetidin-1-yl]acetate
CID 44291946
1,3,5-Tricarbethoxymethylhexahydro-1,3,5-triazine
CID 10497707
(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
Ethyl 2-[methyl(morpholine-4-carbonyl)amino]acetate
CID 10014074
2-(2,4,6-Trioxo-1,3,5-triazinan-1-yl)ethyl acetate
CID 20208909
2-[3,5-bis[2-(dimethylcarbamoyloxy)ethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl N,N-dimethylcarbamate
CID 59245408
2-[3,5-Bis[2-(2-aminoacetyl)oxyethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl 2-aminoacetate
CID 66697832
1,3,5-Tris(2-ethoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 90779378
Methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 102009465
2-[3,5-Bis(2-butanoyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl butanoate
CID 118343398
2-[3-[2-[[3,5-Bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-5-(2-methoxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
CID 130209579

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 14956737) is ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is CCOC(=O)Cn1c(=O)n(CC(=O)OCC)c(=O)n(CC(=O)OCC)c1=O.
What is the InChIKey of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is CWLRRBUAVONDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9/c1-4-25-10(19)7-16-13(22)17(8-11(20)26-5-2)15(24)18(14(16)23)9-12(21)27-6-3/h4-9H2,1-3H3.
What are the key properties of ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 387.35 g/mol, XLogP of -2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 14956737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).