tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate

C24H35INO5+ — CID 139037139

IUPACtert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate
SMILESC[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35INO5/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4/h7-11,14,16-21,27H,12-13H2,1-6H3/q+1/t14-,16+,17-,18+,19-,20-,21+,26+/m1/s1
InChIKeyNPJCIKKVSCQDCU-IGQKVYTQSA-N
MW544.45 g/mol
LogP3.75
Rot. Bonds4

About tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate

tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate (PubChem CID 139037139) has the molecular formula C24H35INO5+ and a molecular weight of 544.45 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate
PubChem CID139037139
Molecular FormulaC24H35INO5+
Molecular Weight544.45 g/mol
Exact Mass544.16
IUPAC Nametert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate
SMILESC[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35INO5/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4/h7-11,14,16-21,27H,12-13H2,1-6H3/q+1/t14-,16+,17-,18+,19-,20-,21+,26+/m1/s1
InChIKeyNPJCIKKVSCQDCU-IGQKVYTQSA-N
XLogP3.75
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate with MolForge

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Related Compounds

tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113506
tert-butyl 2-[(3aR,4R,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113507
(3aS,5R,6S,6aR)-6-hydroxy-5-(hydroxymethyl)-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697439
[(3aS,5R,6S,6aR)-6-hydroxy-2-oxo-4-[(1S)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697479
tert-butyl 2-[(3aR,4S,6S,6aS)-5-benzyl-4-(iodomethyl)-2,2-dimethyl-5-[(1R)-1-phenylethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium-6-yl]acetate
CID 135013852
tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate iodide
CID 139037138
4-benzyl-6-hydroxy-5-(hydroxymethyl)-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 67341630
tert-butyl 2-[(3aR,4R,6S,6aS)-4-(acetyloxymethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113508
tert-butyl 2-[(3aR,4S,6S,6aS)-4-(acetyloxymethyl)-5-benzyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 12113509
ethyl 2-[(3aR,4R,6R,6aS)-5-benzyl-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetate
CID 23250114
(3aR,5S,6R,6aS)-6-hydroxy-5-(hydroxymethyl)-4-[(1R)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-2-one
CID 71697445
[(3aR,5S,6R,6aS)-6-hydroxy-2-oxo-4-[(1R)-1-phenylethyl]-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrol-5-yl]methyl acetate
CID 71697543

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate (CID 139037139) is tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate is C[C@H](c1ccccc1)[N@@+]12CC[C@H](I)[C@@H]1[C@H]1OC(C)(C)O[C@H]1[C@@H]2[C@@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate?
The InChIKey is NPJCIKKVSCQDCU-IGQKVYTQSA-N. The full InChI is InChI=1S/C24H35INO5/c1-14(15-10-8-7-9-11-15)26-13-12-16(25)17(26)20-21(30-24(5,6)29-20)18(26)19(27)22(28)31-23(2,3)4/h7-11,14,16-21,27H,12-13H2,1-6H3/q+1/t14-,16+,17-,18+,19-,20-,21+,26+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate?
tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate has a molecular weight of 544.45 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3aS,4S,5R,8S,8aS,8bR)-8-iodo-2,2-dimethyl-5-[(1R)-1-phenylethyl]-4,6,7,8,8a,8b-hexahydro-3aH-[1,3]dioxolo[4,5-a]pyrrolizin-5-ium-4-yl]-2-hydroxyacetate is sourced from PubChem (CID 139037139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).