[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

C15H28NO4+ — CID 6926390

IUPAC[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@](O)(C(=O)OC[C@@H]1CC[NH+]2CCC[C@H]12)[C@H](C)O
InChIInChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/p+1/t11-,12-,13+,15+/m0/s1
InChIKeyBWQSLRZZOVFVHJ-RMRHIDDWSA-O
MW286.39 g/mol
LogP-0.64
Rot. Bonds5

About [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (PubChem CID 6926390) has the molecular formula C15H28NO4+ and a molecular weight of 286.39 g/mol. Its IUPAC name is [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID6926390
Molecular FormulaC15H28NO4+
Molecular Weight286.39 g/mol
Exact Mass286.20
IUPAC Name[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@](O)(C(=O)OC[C@@H]1CC[NH+]2CCC[C@H]12)[C@H](C)O
InChIInChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/p+1/t11-,12-,13+,15+/m0/s1
InChIKeyBWQSLRZZOVFVHJ-RMRHIDDWSA-O
XLogP-0.64
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 5-0.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The IUPAC name of [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (CID 6926390) is [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The canonical SMILES for [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is CC(C)[C@](O)(C(=O)OC[C@@H]1CC[NH+]2CCC[C@H]12)[C@H](C)O.
What is the InChIKey of [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The InChIKey is BWQSLRZZOVFVHJ-RMRHIDDWSA-O. The full InChI is InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/p+1/t11-,12-,13+,15+/m0/s1.
What are the key properties of [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
[(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate has a molecular weight of 286.39 g/mol, XLogP of -0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R)-1,2,3,4,5,6,7,8-octahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is sourced from PubChem (CID 6926390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).