[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

C13H23NO3 — CID 91749454

IUPAC[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12
InChIInChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1
InChIKeyBLJYOJVMGNFNQW-BFUDSRACSA-N
MW241.33 g/mol
LogP1.03
Rot. Bonds4

About [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate (PubChem CID 91749454) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
PubChem CID91749454
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12
InChIInChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1
InChIKeyBLJYOJVMGNFNQW-BFUDSRACSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate with MolForge

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Related Compounds

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CID 656392
Megalanthonine
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Janfestine
CID 91748759
9-Acetylplatynecine
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Procerine
CID 137796490
[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 3686482
[(7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 5458995
[(1R,7S,8R)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 44285003
[(1R,7R,8R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R,3R)-2-hydroxy-2-methyl-3-[(2S)-2-methylbutanoyl]oxybutanoate
CID 162886738
[(2R,6R,8S)-2-fluoro-6-hydroxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methyl 2,2-dimethylpropanoate
CID 177989424
Dihydroindicine
CID 462194
Ipanguline D10
CID 91749438

Frequently Asked Questions

What is the IUPAC name of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The IUPAC name of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate (CID 91749454) is [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate.
What is the SMILES notation for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The canonical SMILES for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate is CCC(C)C(=O)O[C@@H]1CCN2CC[C@H](CO)C12.
What is the InChIKey of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
The InChIKey is BLJYOJVMGNFNQW-BFUDSRACSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h9-12,15H,3-8H2,1-2H3/t9?,10-,11-,12?/m1/s1.
What are the key properties of [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate?
[(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,7S)-7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate is sourced from PubChem (CID 91749454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).