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

C21H29NO5 — CID 91749901

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate
SMILESC[C@H](OC(=O)Cc1ccccc1)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C21H29NO5/c1-15(27-19(23)13-16-7-4-3-5-8-16)21(2,25)20(24)26-14-17-10-12-22-11-6-9-18(17)22/h3-5,7-8,15,17-18,25H,6,9-14H2,1-2H3/t15-,17-,18-,21-/m0/s1
InChIKeyFRWUADKGCTWWAT-DBSRCYSRSA-N
MW375.47 g/mol
LogP1.94
Rot. Bonds7

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

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate (PubChem CID 91749901) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate
PubChem CID91749901
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate
SMILESC[C@H](OC(=O)Cc1ccccc1)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C21H29NO5/c1-15(27-19(23)13-16-7-4-3-5-8-16)21(2,25)20(24)26-14-17-10-12-22-11-6-9-18(17)22/h3-5,7-8,15,17-18,25H,6,9-14H2,1-2H3/t15-,17-,18-,21-/m0/s1
InChIKeyFRWUADKGCTWWAT-DBSRCYSRSA-N
XLogP1.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate (CID 91749901) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate is C[C@H](OC(=O)Cc1ccccc1)[C@](C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate?
The InChIKey is FRWUADKGCTWWAT-DBSRCYSRSA-N. The full InChI is InChI=1S/C21H29NO5/c1-15(27-19(23)13-16-7-4-3-5-8-16)21(2,25)20(24)26-14-17-10-12-22-11-6-9-18(17)22/h3-5,7-8,15,17-18,25H,6,9-14H2,1-2H3/t15-,17-,18-,21-/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate has a molecular weight of 375.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2S,3S)-2-hydroxy-2-methyl-3-(2-phenylacetyl)oxybutanoate is sourced from PubChem (CID 91749901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).