methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate

C12H21NO3 — CID 82856006

IUPACmethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCN2CCCC21
InChIInChI=1S/C12H21NO3/c1-3-9(11(14)16-2)12(15)6-8-13-7-4-5-10(12)13/h9-10,15H,3-8H2,1-2H3
InChIKeyHAVVGQGPMPZQDD-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.78
Rot. Bonds3

About methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate

methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate (PubChem CID 82856006) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
PubChem CID82856006
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
SMILESCCC(C(=O)OC)C1(O)CCN2CCCC21
InChIInChI=1S/C12H21NO3/c1-3-9(11(14)16-2)12(15)6-8-13-7-4-5-10(12)13/h9-10,15H,3-8H2,1-2H3
InChIKeyHAVVGQGPMPZQDD-UHFFFAOYSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The IUPAC name of methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate (CID 82856006) is methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate.
What is the SMILES notation for methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The canonical SMILES for methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate is CCC(C(=O)OC)C1(O)CCN2CCCC21.
What is the InChIKey of methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The InChIKey is HAVVGQGPMPZQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-9(11(14)16-2)12(15)6-8-13-7-4-5-10(12)13/h9-10,15H,3-8H2,1-2H3.
What are the key properties of methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate has a molecular weight of 227.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate is sourced from PubChem (CID 82856006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).