diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate

C14H23NO5 — CID 82856130

IUPACdiethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCN2CCCC21
InChIInChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)7-9-15-8-5-6-10(14)15/h10-11,18H,3-9H2,1-2H3
InChIKeyQVNRMABKIDDMSV-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.33
Rot. Bonds5

About diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate

diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate (PubChem CID 82856130) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate
PubChem CID82856130
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Namediethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C1(O)CCN2CCCC21
InChIInChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)7-9-15-8-5-6-10(14)15/h10-11,18H,3-9H2,1-2H3
InChIKeyQVNRMABKIDDMSV-UHFFFAOYSA-N
XLogP0.33
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate?
The IUPAC name of diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate (CID 82856130) is diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(O)CCN2CCCC21.
What is the InChIKey of diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate?
The InChIKey is QVNRMABKIDDMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-3-19-12(16)11(13(17)20-4-2)14(18)7-9-15-8-5-6-10(14)15/h10-11,18H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate?
diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate has a molecular weight of 285.34 g/mol, XLogP of 0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)propanedioate is sourced from PubChem (CID 82856130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).