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

C23H31NO7 — CID 91749427

IUPAC[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESCC(=O)O[C@@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m0/s1
InChIKeyRVHJQVQAXBROKU-FTOIVZIZSA-N
MW433.50 g/mol
LogP1.48
Rot. Bonds8

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

[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate (PubChem CID 91749427) has the molecular formula C23H31NO7 and a molecular weight of 433.50 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)-3-acetyloxy-2-hydroxy-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)-3-acetyloxy-2-hydroxy-2-methylbutanoate
PubChem CID91749427
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate
SMILESCC(=O)O[C@@H](C)[C@](C)(O)C(=O)OC[C@H]1CCN2CC[C@@H](OC(=O)Cc3ccccc3)C12
InChIInChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/m0/s1
InChIKeyRVHJQVQAXBROKU-FTOIVZIZSA-N
XLogP1.48
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-3-acetyloxy-2-hydroxy-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)-3-acetyloxy-2-hydroxy-2-methylbutanoate (CID 91749427) is [(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-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)-3-acetyloxy-2-hydroxy-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)-3-acetyloxy-2-hydroxy-2-methylbutanoate is CC(=O)O[C@@H](C)[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)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
The InChIKey is RVHJQVQAXBROKU-FTOIVZIZSA-N. The full InChI is InChI=1S/C23H31NO7/c1-15(30-16(2)25)23(3,28)22(27)29-14-18-9-11-24-12-10-19(21(18)24)31-20(26)13-17-7-5-4-6-8-17/h4-8,15,18-19,21,28H,9-14H2,1-3H3/t15-,18+,19+,21?,23-/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)-3-acetyloxy-2-hydroxy-2-methylbutanoate?
[(1S,7R)-7-(2-phenylacetyl)oxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutanoate has a molecular weight of 433.50 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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)-3-acetyloxy-2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 91749427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).