[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

C15H25NO5 — CID 11908399

IUPAC[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[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/t10-,11-,13-,15-/m0/s1
InChIKeySYBDAXBOJJGQCQ-UHXUCMFUSA-N
MW299.37 g/mol
LogP0.28
Rot. Bonds5

About [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate

[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate (PubChem CID 11908399) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
PubChem CID11908399
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[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/t10-,11-,13-,15-/m0/s1
InChIKeySYBDAXBOJJGQCQ-UHXUCMFUSA-N
XLogP0.28
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate
CID 821385
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride
CID 24835936
[(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
[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 139227053
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate
CID 163019910
methyl (7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
CID 11008580
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 85433985
[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
CID 44559289
[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CID 124915807
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate
CID 5355259
[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CID 162420647
[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CID 5281753

Frequently Asked Questions

What is the IUPAC name of [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The IUPAC name of [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate (CID 11908399) is [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate is CO[C@@H](C)[C@](O)(C(=O)OC1=CCN2CC[C@H](O)[C@@H]12)C(C)C.
What is the InChIKey of [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
The InChIKey is SYBDAXBOJJGQCQ-UHXUCMFUSA-N. 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/t10-,11-,13-,15-/m0/s1.
What are the key properties of [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate?
[(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate has a molecular weight of 299.37 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl] (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate is sourced from PubChem (CID 11908399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).