Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate

C18H24N2O4 — CID 172094476

IUPACtert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate
SMILESCC1=C(C=CC=C1N2CCC(=O)NC2=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-12-13(8-9-16(22)24-18(2,3)4)6-5-7-14(12)20-11-10-15(21)19-17(20)23/h5-7H,8-11H2,1-4H3,(H,19,21,23)
InChIKeyLBTGHRLXHOBSOO-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.00
Rot. Bonds6

About Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate

Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate (PubChem CID 172094476) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate.

Molecular Properties

Compound NameTert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate
PubChem CID172094476
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate
SMILESCC1=C(C=CC=C1N2CCC(=O)NC2=O)CCC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-12-13(8-9-16(22)24-18(2,3)4)6-5-7-14(12)20-11-10-15(21)19-17(20)23/h5-7H,8-11H2,1-4H3,(H,19,21,23)
InChIKeyLBTGHRLXHOBSOO-UHFFFAOYSA-N
XLogP2.00
TPSA75.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity498

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate?
The IUPAC name of Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate (CID 172094476) is tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate.
What is the SMILES notation for Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate?
The canonical SMILES for Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate is CC1=C(C=CC=C1N2CCC(=O)NC2=O)CCC(=O)OC(C)(C)C.
What is the InChIKey of Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate?
The InChIKey is LBTGHRLXHOBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-13(8-9-16(22)24-18(2,3)4)6-5-7-14(12)20-11-10-15(21)19-17(20)23/h5-7H,8-11H2,1-4H3,(H,19,21,23).
What are the key properties of Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate?
Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate has a molecular weight of 332.40 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[3-(2,4-dioxo-1,3-diazinan-1-yl)-2-methylphenyl]propanoate is sourced from PubChem (CID 172094476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).