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

C28H32FNO8 — CID 15352813

IUPACtrimethyl (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
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C28H32FNO8/c1-28(2)37-15-19(24(38-28)17-9-7-6-8-10-17)30-22(16-11-13-18(29)14-12-16)20(25(31)34-3)21(26(32)35-4)23(30)27(33)36-5/h6-14,19-24H,15H2,1-5H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyVNMLMDOHICABBE-WMGXJHCHSA-N
MW529.56 g/mol
LogP3.20
Rot. Bonds6

About 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

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 (PubChem CID 15352813) has the molecular formula C28H32FNO8 and a molecular weight of 529.56 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-(4-fluorophenyl)pyrrolidine-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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
PubChem CID15352813
Molecular FormulaC28H32FNO8
Molecular Weight529.56 g/mol
Exact Mass529.21
IUPAC Nametrimethyl (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
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)N([C@H]2COC(C)(C)O[C@H]2c2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C28H32FNO8/c1-28(2)37-15-19(24(38-28)17-9-7-6-8-10-17)30-22(16-11-13-18(29)14-12-16)20(25(31)34-3)21(26(32)35-4)23(30)27(33)36-5/h6-14,19-24H,15H2,1-5H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyVNMLMDOHICABBE-WMGXJHCHSA-N
XLogP3.20
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 53.20
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-(4-fluorophenyl)pyrrolidine-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
2-O-benzyl 4-O-methyl 5-(2-fluorophenyl)pyrrolidine-2,4-dicarboxylate
CID 140385900
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
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
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 (4S,6S,7S,8R)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134971007
dimethyl (4S,6S,7S,8S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7,8-dicarboxylate
CID 134971040
methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2-carboxylate
CID 15352803
trimethyl (2S,3R,4R,5S)-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate
CID 15352814
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
methyl (2S,3S,4S,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
CID 15352801

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-(4-fluorophenyl)pyrrolidine-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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate (CID 15352813) is 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.
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-(4-fluorophenyl)pyrrolidine-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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@@H](c2ccc(F)cc2)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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
The InChIKey is VNMLMDOHICABBE-WMGXJHCHSA-N. The full InChI is InChI=1S/C28H32FNO8/c1-28(2)37-15-19(24(38-28)17-9-7-6-8-10-17)30-22(16-11-13-18(29)14-12-16)20(25(31)34-3)21(26(32)35-4)23(30)27(33)36-5/h6-14,19-24H,15H2,1-5H3/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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate?
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 has a molecular weight of 529.56 g/mol, XLogP of 3.20, 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-(4-fluorophenyl)pyrrolidine-2,3,4-tricarboxylate is sourced from PubChem (CID 15352813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).