butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate

C10H17N3O4 — CID 78238610

IUPACbutyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate
SMILESCCCCOC(=O)CCC1NNC(=O)NC1=O
InChIInChI=1S/C10H17N3O4/c1-2-3-6-17-8(14)5-4-7-9(15)11-10(16)13-12-7/h7,12H,2-6H2,1H3,(H2,11,13,15,16)
InChIKeyVZXNVZJYPDUQIA-UHFFFAOYSA-N
MW243.26 g/mol
LogP-0.18
Rot. Bonds6

About butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate

butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate (PubChem CID 78238610) has the molecular formula C10H17N3O4 and a molecular weight of 243.26 g/mol. Its IUPAC name is butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate
PubChem CID78238610
Molecular FormulaC10H17N3O4
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Namebutyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate
SMILESCCCCOC(=O)CCC1NNC(=O)NC1=O
InChIInChI=1S/C10H17N3O4/c1-2-3-6-17-8(14)5-4-7-9(15)11-10(16)13-12-7/h7,12H,2-6H2,1H3,(H2,11,13,15,16)
InChIKeyVZXNVZJYPDUQIA-UHFFFAOYSA-N
XLogP-0.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-0.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-(2,5-dioxo-1,3-oxazolidin-4-yl)propanoate
CID 100949293
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[5-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-3,6-dioxopiperazin-2-yl]propanoate
CID 167380777
dibutyl heptadecanedioate
CID 87117348
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
butyl hexanoate;λ2-stannane
CID 174326470
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl dodecanoate;stannane
CID 173127459
butyl pentacosanoate
CID 54548273

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate?
The IUPAC name of butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate (CID 78238610) is butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate.
What is the SMILES notation for butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate?
The canonical SMILES for butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate is CCCCOC(=O)CCC1NNC(=O)NC1=O.
What is the InChIKey of butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate?
The InChIKey is VZXNVZJYPDUQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4/c1-2-3-6-17-8(14)5-4-7-9(15)11-10(16)13-12-7/h7,12H,2-6H2,1H3,(H2,11,13,15,16).
What are the key properties of butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate?
butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate has a molecular weight of 243.26 g/mol, XLogP of -0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,5-dioxo-1,2,4-triazinan-6-yl)propanoate is sourced from PubChem (CID 78238610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).