methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

C14H17NO5 — CID 172829635

IUPACmethyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)cn2c1C(C(=O)OC)CC2
InChIInChI=1S/C14H17NO5/c1-4-20-14(18)12(16)10-8(2)7-15-6-5-9(11(10)15)13(17)19-3/h7,9H,4-6H2,1-3H3
InChIKeyVINGEHUXXOMNRD-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.20
Rot. Bonds4

About methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (PubChem CID 172829635) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
PubChem CID172829635
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate
SMILESCCOC(=O)C(=O)c1c(C)cn2c1C(C(=O)OC)CC2
InChIInChI=1S/C14H17NO5/c1-4-20-14(18)12(16)10-8(2)7-15-6-5-9(11(10)15)13(17)19-3/h7,9H,4-6H2,1-3H3
InChIKeyVINGEHUXXOMNRD-UHFFFAOYSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
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 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate (CID 172829635) is methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is CCOC(=O)C(=O)c1c(C)cn2c1C(C(=O)OC)CC2.
What is the InChIKey of methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is VINGEHUXXOMNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-20-14(18)12(16)10-8(2)7-15-6-5-9(11(10)15)13(17)19-3/h7,9H,4-6H2,1-3H3.
What are the key properties of methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate?
methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-ethoxy-2-oxoacetyl)-6-methyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 172829635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).