trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate

C28H33NO8 — CID 15352799

IUPACtrimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C28H33NO8/c1-28(2)36-16-19(24(37-28)18-14-10-7-11-15-18)29-22(17-12-8-6-9-13-17)20(25(30)33-3)21(26(31)34-4)23(29)27(32)35-5/h6-15,19-24H,16H2,1-5H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyIVUWPCWMZXHEGX-WMGXJHCHSA-N
MW511.57 g/mol
LogP3.06
Rot. Bonds6

About trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate

trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate (PubChem CID 15352799) has the molecular formula C28H33NO8 and a molecular weight of 511.57 g/mol. Its IUPAC name is trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate
PubChem CID15352799
Molecular FormulaC28H33NO8
Molecular Weight511.57 g/mol
Exact Mass511.22
IUPAC Nametrimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C28H33NO8/c1-28(2)36-16-19(24(37-28)18-14-10-7-11-15-18)29-22(17-12-8-6-9-13-17)20(25(30)33-3)21(26(31)34-4)23(29)27(32)35-5/h6-15,19-24H,16H2,1-5H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyIVUWPCWMZXHEGX-WMGXJHCHSA-N
XLogP3.06
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate with MolForge

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Related Compounds

diethyl (2S,3S,4S,5R)-3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 44438837
methyl (2S,3S,4S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352802
trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 15352813
dimethyl (3R,4S,7S,8R,8aS)-1-oxo-3,4-diphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 10431628
ethyl (2R,3S)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-benzylpyrrolidine-3-carboxylate
CID 23634797
methyl (1S,3R,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865067
methyl (1S,3S,5S,8R)-3-(acetyloxymethyl)-2-benzyl-8,9,10-tris(phenylmethoxy)-7-(phenylmethoxymethyl)-6-oxa-2-azaspiro[4.5]decane-1-carboxylate
CID 134865150
methyl (3S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924037
trimethyl (2R,3S)-1-benzyl-5-phenylpyrrolidine-2,3,4-tricarboxylate
CID 134924301
methyl (4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 134924525
dimethyl (2S,5R,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
CID 134924667
dimethyl (2S,5S,6R)-3-benzyl-7-oxo-8,17-dioxa-3-azatricyclo[16.2.2.02,6]docosa-1(20),18,21-triene-4,5-dicarboxylate
CID 134925355

Frequently Asked Questions

What is the IUPAC name of trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The IUPAC name of trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate (CID 15352799) is trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The canonical SMILES for trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccccc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate?
The InChIKey is IVUWPCWMZXHEGX-WMGXJHCHSA-N. The full InChI is InChI=1S/C28H33NO8/c1-28(2)36-16-19(24(37-28)18-14-10-7-11-15-18)29-22(17-12-8-6-9-13-17)20(25(30)33-3)21(26(31)34-4)23(29)27(32)35-5/h6-15,19-24H,16H2,1-5H3/t19-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate?
trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate has a molecular weight of 511.57 g/mol, XLogP of 3.06, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (2S,3S,4S,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 15352799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).