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

C25H33NO8 — CID 91749428

IUPAC[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
SMILESCC(=O)O[C@@H](C)[C@](C)(OC(C)=O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/m0/s1
InChIKeyZKJDJIORHUYWFV-SLMIELRDSA-N
MW475.54 g/mol
LogP2.05
Rot. Bonds9

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

[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate (PubChem CID 91749428) has the molecular formula C25H33NO8 and a molecular weight of 475.54 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-diacetyloxy-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-diacetyloxy-2-methylbutanoate
PubChem CID91749428
Molecular FormulaC25H33NO8
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate
SMILESCC(=O)O[C@@H](C)[C@](C)(OC(C)=O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/m0/s1
InChIKeyZKJDJIORHUYWFV-SLMIELRDSA-N
XLogP2.05
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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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-diacetyloxy-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-diacetyloxy-2-methylbutanoate (CID 91749428) is [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-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-diacetyloxy-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-diacetyloxy-2-methylbutanoate is CC(=O)O[C@@H](C)[C@](C)(OC(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-diacetyloxy-2-methylbutanoate?
The InChIKey is ZKJDJIORHUYWFV-SLMIELRDSA-N. The full InChI is InChI=1S/C25H33NO8/c1-16(32-17(2)27)25(4,34-18(3)28)24(30)31-15-20-10-12-26-13-11-21(23(20)26)33-22(29)14-19-8-6-5-7-9-19/h5-9,16,20-21,23H,10-15H2,1-4H3/t16-,20+,21+,23?,25-/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-diacetyloxy-2-methylbutanoate?
[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2,3-diacetyloxy-2-methylbutanoate has a molecular weight of 475.54 g/mol, XLogP of 2.05, 9 rotatable bonds, 0 hydrogen bond donors, and 9 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-diacetyloxy-2-methylbutanoate is sourced from PubChem (CID 91749428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).