methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

C9H15NO2 — CID 558075

IUPACmethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCN2CCCC12
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-4-6-10-5-2-3-8(7)10/h7-8H,2-6H2,1H3
InChIKeyCFWZLIYRMYFCIH-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds1

About methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate

methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 558075) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
PubChem CID558075
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)C1CCN2CCCC12
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-4-6-10-5-2-3-8(7)10/h7-8H,2-6H2,1H3
InChIKeyCFWZLIYRMYFCIH-UHFFFAOYSA-N
XLogP0.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate (CID 558075) is methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is COC(=O)C1CCN2CCCC12.
What is the InChIKey of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is CFWZLIYRMYFCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)7-4-6-10-5-2-3-8(7)10/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate?
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 558075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).