[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate

C19H29N3O5 — CID 58899557

IUPAC[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate
SMILESO=C(OCC1(COC(=O)N2CCCC2)C(=O)C2CCN1CC2)N1CCCC1
InChIInChI=1S/C19H29N3O5/c23-16-15-5-11-22(12-6-15)19(16,13-26-17(24)20-7-1-2-8-20)14-27-18(25)21-9-3-4-10-21/h15H,1-14H2
InChIKeyMQIZPZLTJSJMRX-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.48
Rot. Bonds4

About [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate

[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 58899557) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate
PubChem CID58899557
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Name[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate
SMILESO=C(OCC1(COC(=O)N2CCCC2)C(=O)C2CCN1CC2)N1CCCC1
InChIInChI=1S/C19H29N3O5/c23-16-15-5-11-22(12-6-15)19(16,13-26-17(24)20-7-1-2-8-20)14-27-18(25)21-9-3-4-10-21/h15H,1-14H2
InChIKeyMQIZPZLTJSJMRX-UHFFFAOYSA-N
XLogP1.48
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate (CID 58899557) is [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate is O=C(OCC1(COC(=O)N2CCCC2)C(=O)C2CCN1CC2)N1CCCC1.
What is the InChIKey of [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate?
The InChIKey is MQIZPZLTJSJMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c23-16-15-5-11-22(12-6-15)19(16,13-26-17(24)20-7-1-2-8-20)14-27-18(25)21-9-3-4-10-21/h15H,1-14H2.
What are the key properties of [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate?
[3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-2-(pyrrolidine-1-carbonyloxymethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 58899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).