methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate

C26H27N3O4 — CID 10972318

IUPACmethyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C#N)[C@@H](C#N)[C@@H](c2ccccc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-26(2)32-16-21(24(33-26)18-12-8-5-9-13-18)29-22(17-10-6-4-7-11-17)19(14-27)20(15-28)23(29)25(30)31-3/h4-13,19-24H,16H2,1-3H3/t19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyMEKHFQYPUHJUEW-YYTJJFCCSA-N
MW445.52 g/mol
LogP3.76
Rot. Bonds4

About methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate

methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate (PubChem CID 10972318) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
PubChem CID10972318
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C#N)[C@@H](C#N)[C@@H](c2ccccc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C26H27N3O4/c1-26(2)32-16-21(24(33-26)18-12-8-5-9-13-18)29-22(17-10-6-4-7-11-17)19(14-27)20(15-28)23(29)25(30)31-3/h4-13,19-24H,16H2,1-3H3/t19-,20-,21+,22-,23+,24+/m1/s1
InChIKeyMEKHFQYPUHJUEW-YYTJJFCCSA-N
XLogP3.76
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate with MolForge

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Related Compounds

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
methyl (3R,4R)-4-cyano-5-(dibenzylamino)-4-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-3-ethylpentanoate
CID 10793426
methyl (3R)-3-[(1R)-1-cyano-1-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]propyl]heptanoate
CID 14637934
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
(4S,6S,7S)-4,6-dimethyl-1-oxo-4,6-diphenyl-3,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-7-carbonitrile
CID 134971041
(2R)-2-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-2-(4-fluorophenyl)-2-[(1R)-3-oxocyclohexyl]acetonitrile
CID 11144843
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
methyl 2-[(1S,2R)-2-[(R)-cyano-[[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-methylamino]-phenylmethyl]-6-oxocyclohexyl]acetate
CID 11733870
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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate (CID 10972318) is methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](C#N)[C@@H](C#N)[C@@H](c2ccccc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is MEKHFQYPUHJUEW-YYTJJFCCSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2)32-16-21(24(33-26)18-12-8-5-9-13-18)29-22(17-10-6-4-7-11-17)19(14-27)20(15-28)23(29)25(30)31-3/h4-13,19-24H,16H2,1-3H3/t19-,20-,21+,22-,23+,24+/m1/s1.
What are the key properties of methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate?
methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R,5S)-3,4-dicyano-1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 10972318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).