dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

C18H26N2O5 — CID 10360517

IUPACdimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCCCNC(C)=O)CCC2
InChIInChI=1S/C18H26N2O5/c1-12(21)19-10-6-4-5-8-13-15(17(22)24-2)16(18(23)25-3)14-9-7-11-20(13)14/h4-11H2,1-3H3,(H,19,21)
InChIKeyRIBDOZVFRZTTOA-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.86
Rot. Bonds8

About dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate

dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (PubChem CID 10360517) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
PubChem CID10360517
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Namedimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2n(c1CCCCCNC(C)=O)CCC2
InChIInChI=1S/C18H26N2O5/c1-12(21)19-10-6-4-5-8-13-15(17(22)24-2)16(18(23)25-3)14-9-7-11-20(13)14/h4-11H2,1-3H3,(H,19,21)
InChIKeyRIBDOZVFRZTTOA-UHFFFAOYSA-N
XLogP1.86
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate (CID 10360517) is dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2n(c1CCCCCNC(C)=O)CCC2.
What is the InChIKey of dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
The InChIKey is RIBDOZVFRZTTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-12(21)19-10-6-4-5-8-13-15(17(22)24-2)16(18(23)25-3)14-9-7-11-20(13)14/h4-11H2,1-3H3,(H,19,21).
What are the key properties of dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate?
dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate has a molecular weight of 350.42 g/mol, XLogP of 1.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-acetamidopentyl)-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate is sourced from PubChem (CID 10360517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).