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

C13H23NO3 — CID 82855879

IUPACethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
SMILESCCOC(=O)C(CC)C1(O)CCN2CCCC21
InChIInChI=1S/C13H23NO3/c1-3-10(12(15)17-4-2)13(16)7-9-14-8-5-6-11(13)14/h10-11,16H,3-9H2,1-2H3
InChIKeyABUFJUALEZRXEJ-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds4

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

ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate (PubChem CID 82855879) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
PubChem CID82855879
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate
SMILESCCOC(=O)C(CC)C1(O)CCN2CCCC21
InChIInChI=1S/C13H23NO3/c1-3-10(12(15)17-4-2)13(16)7-9-14-8-5-6-11(13)14/h10-11,16H,3-9H2,1-2H3
InChIKeyABUFJUALEZRXEJ-UHFFFAOYSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857077
ethyl 2-[1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
CID 82856390
ethyl 1-(cycloheptylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82844697
methyl 1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82856905
ethyl 2-fluoro-2-(4-hydroxy-1-azabicyclo[3.2.1]octan-4-yl)acetate
CID 105366099
1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxamide
CID 82853255
ethyl (2S)-2-[(1S,2S)-1-hydroxy-2-(4-methylphenyl)sulfinylcyclohexyl]butanoate
CID 23256300
7-methyl-7-propyl-1,2,3,5,6,8-hexahydropyrrolizine
CID 154510933
1-(aminomethyl)-N-butan-2-yl-N-methyl-2,3,5,6,7,8-hexahydropyrrolizin-1-amine
CID 82853930
methyl 1-(ethylamino)-2,3,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 82857076
ethyl 2-(ethylamino)-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63165522
ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
CID 124776571

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The IUPAC name of ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate (CID 82855879) is ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate is CCOC(=O)C(CC)C1(O)CCN2CCCC21.
What is the InChIKey of ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
The InChIKey is ABUFJUALEZRXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-10(12(15)17-4-2)13(16)7-9-14-8-5-6-11(13)14/h10-11,16H,3-9H2,1-2H3.
What are the key properties of ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate?
ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,3,5,6,7,8-hexahydropyrrolizin-1-yl)butanoate is sourced from PubChem (CID 82855879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).