methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

C18H24N2O5 — CID 164801012

IUPACmethyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCCC2
InChIInChI=1S/C18H24N2O5/c1-18(6-9-25-10-7-18)19-16(22)15(21)14-11-12(17(23)24-2)13-5-3-4-8-20(13)14/h11H,3-10H2,1-2H3,(H,19,22)
InChIKeyXTNDLNMLCITMNG-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.48
Rot. Bonds4

About methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate

methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (PubChem CID 164801012) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
PubChem CID164801012
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namemethyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate
SMILESCOC(=O)c1cc(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCCC2
InChIInChI=1S/C18H24N2O5/c1-18(6-9-25-10-7-18)19-16(22)15(21)14-11-12(17(23)24-2)13-5-3-4-8-20(13)14/h11H,3-10H2,1-2H3,(H,19,22)
InChIKeyXTNDLNMLCITMNG-UHFFFAOYSA-N
XLogP1.48
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The IUPAC name of methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate (CID 164801012) is methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate.
What is the SMILES notation for methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The canonical SMILES for methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is COC(=O)c1cc(C(=O)C(=O)NC2(C)CCOCC2)n2c1CCCC2.
What is the InChIKey of methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
The InChIKey is XTNDLNMLCITMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(6-9-25-10-7-18)19-16(22)15(21)14-11-12(17(23)24-2)13-5-3-4-8-20(13)14/h11H,3-10H2,1-2H3,(H,19,22).
What are the key properties of methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate?
methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(4-methyloxan-4-yl)amino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxylate is sourced from PubChem (CID 164801012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).