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

C15H26NO5+ — CID 11870346

IUPAC[(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)[C@](O)(C(=O)OC1=CC[NH+]2CC[C@@H](O)[C@H]12)C(C)C
InChIInChI=1S/C15H25NO5/c1-9(2)15(19,10(3)20-4)14(18)21-12-6-8-16-7-5-11(17)13(12)16/h6,9-11,13,17,19H,5,7-8H2,1-4H3/p+1/t10-,11-,13-,15+/m1/s1
InChIKeySYBDAXBOJJGQCQ-CVMIBZJCSA-O
MW300.38 g/mol
LogP-1.13
Rot. Bonds5

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

[(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (PubChem CID 11870346) has the molecular formula C15H26NO5+ and a molecular weight of 300.38 g/mol. Its IUPAC name is [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
PubChem CID11870346
Molecular FormulaC15H26NO5+
Molecular Weight300.38 g/mol
Exact Mass300.18
IUPAC Name[(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)[C@](O)(C(=O)OC1=CC[NH+]2CC[C@@H](O)[C@H]12)C(C)C
InChIInChI=1S/C15H25NO5/c1-9(2)15(19,10(3)20-4)14(18)21-12-6-8-16-7-5-11(17)13(12)16/h6,9-11,13,17,19H,5,7-8H2,1-4H3/p+1/t10-,11-,13-,15+/m1/s1
InChIKeySYBDAXBOJJGQCQ-CVMIBZJCSA-O
XLogP-1.13
TPSA80.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The IUPAC name of [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (CID 11870346) is [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is CO[C@H](C)[C@](O)(C(=O)OC1=CC[NH+]2CC[C@@H](O)[C@H]12)C(C)C.
What is the InChIKey of [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The InChIKey is SYBDAXBOJJGQCQ-CVMIBZJCSA-O. The full InChI is InChI=1S/C15H25NO5/c1-9(2)15(19,10(3)20-4)14(18)21-12-6-8-16-7-5-11(17)13(12)16/h6,9-11,13,17,19H,5,7-8H2,1-4H3/p+1/t10-,11-,13-,15+/m1/s1.
What are the key properties of [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
[(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate has a molecular weight of 300.38 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-hydroxy-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl] (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is sourced from PubChem (CID 11870346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).