[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate

C21H29NO6 — CID 91749426

IUPAC[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
SMILESC[C@H](O)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1
InChIKeyZIZWTEQHLVZFMT-XDSATIRFSA-N
MW391.46 g/mol
LogP0.91
Rot. Bonds7

About [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate

[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate (PubChem CID 91749426) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
PubChem CID91749426
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate
SMILESC[C@H](O)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1
InChIKeyZIZWTEQHLVZFMT-XDSATIRFSA-N
XLogP0.91
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The IUPAC name of [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate (CID 91749426) is [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate.
What is the SMILES notation for [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The canonical SMILES for [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate is C[C@H](O)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12.
What is the InChIKey of [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The InChIKey is ZIZWTEQHLVZFMT-XDSATIRFSA-N. The full InChI is InChI=1S/C21H29NO6/c1-14(23)21(2,26)20(25)27-13-16-8-10-22-11-9-17(19(16)22)28-18(24)12-15-6-4-3-5-7-15/h3-7,14,16-17,19,23,26H,8-13H2,1-2H3/t14-,16+,17+,19?,21-/m0/s1.
What are the key properties of [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate has a molecular weight of 391.46 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-dihydroxy-2-methylbutanoate is sourced from PubChem (CID 91749426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).