[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

C18H31NO6 — CID 91749438

IUPAC[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
SMILESCCC(C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12
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-WUPNXCOWSA-N
MW357.45 g/mol
LogP0.71
Rot. Bonds7

About [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate

[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate (PubChem CID 91749438) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate.

Molecular Properties

Compound Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
PubChem CID91749438
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate
SMILESCCC(C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12
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-WUPNXCOWSA-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

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate?
The IUPAC name of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate (CID 91749438) is [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate.
What is the SMILES notation for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate?
The canonical SMILES for [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate is CCC(C)C(=O)O[C@@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12.
What is the InChIKey of [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate?
The InChIKey is QGMFKSHYVNTQIZ-WUPNXCOWSA-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 [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate?
[(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate 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 [(1S,7R)-7-hydroxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-methylbutanoyloxy)butanoate is sourced from PubChem (CID 91749438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).