[(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

C18H31NO6 — CID 162886738

IUPAC[(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
SMILESCC[C@H](C)C(=O)O[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12
InChIInChI=1S/C18H31NO6/c1-5-11(2)16(21)25-12(3)18(4,23)17(22)24-10-13-6-8-19-9-7-14(20)15(13)19/h11-15,20,23H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,18+/m0/s1
InChIKeyQGMFKSHYVNTQIZ-JZTVKFRVSA-N
MW357.45 g/mol
LogP0.71
Rot. Bonds7

About [(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

[(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 (PubChem CID 162886738) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162886738
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name[(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
SMILESCC[C@H](C)C(=O)O[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12
InChIInChI=1S/C18H31NO6/c1-5-11(2)16(21)25-12(3)18(4,23)17(22)24-10-13-6-8-19-9-7-14(20)15(13)19/h11-15,20,23H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,18+/m0/s1
InChIKeyQGMFKSHYVNTQIZ-JZTVKFRVSA-N
XLogP0.71
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

Cremastrine
CID 656392
Lindelofine
CID 164622
Trachelanthamine
CID 26477
Trachelanthine
CID 10523
Megalanthonine
CID 10614247
(2S,3R)-((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-isopropylbutanoate
CID 11869576
Viridiflorine
CID 6453144
Monocrotaline, alpha-epoxide
CID 168571
(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 3101183
[(1R)-4-Oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 24867650
[(1R,7aS)-Hexahydro-1H-pyrrolizin-1-yl]methyl (2S)-2-[(1R)-1-(acetyloxy)ethyl]-2-hydroxy-3-methylbutanoate
CID 10806120
Pentanoic acid, 2-hydroxy-2-(1-hydroxyethyl)-3-methyl-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester
CID 155104

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C)C(=O)O[C@H](C)[C@@](C)(O)C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is QGMFKSHYVNTQIZ-JZTVKFRVSA-N. The full InChI is InChI=1S/C18H31NO6/c1-5-11(2)16(21)25-12(3)18(4,23)17(22)24-10-13-6-8-19-9-7-14(20)15(13)19/h11-15,20,23H,5-10H2,1-4H3/t11-,12+,13-,14+,15+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 357.45 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162886738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).