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

C26H26FN3O4 — CID 15352802

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](C#N)[C@H](C#N)[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-26(2)33-15-21(24(34-26)17-7-5-4-6-8-17)30-22(16-9-11-18(27)12-10-16)19(13-28)20(14-29)23(30)25(31)32-3/h4-12,19-24H,15H2,1-3H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyHVAZSHJTMRQNLC-WMGXJHCHSA-N
MW463.51 g/mol
LogP3.90
Rot. Bonds4

About 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

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 (PubChem CID 15352802) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID15352802
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1[C@@H](C#N)[C@H](C#N)[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C26H26FN3O4/c1-26(2)33-15-21(24(34-26)17-7-5-4-6-8-17)30-22(16-9-11-18(27)12-10-16)19(13-28)20(14-29)23(30)25(31)32-3/h4-12,19-24H,15H2,1-3H3/t19-,20-,21-,22+,23-,24-/m0/s1
InChIKeyHVAZSHJTMRQNLC-WMGXJHCHSA-N
XLogP3.90
TPSA95.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-O-tert-butyl 2-O-ethyl (2S,5S)-5-(3-fluorophenyl)-2-(phenylmethoxymethyl)pyrrolidine-1,2-dicarboxylate
CID 138487603
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
(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
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
CID 154724836
CID 154724836
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1[C@@H](C#N)[C@H](C#N)[C@@H](c2ccc(F)cc2)N1[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HVAZSHJTMRQNLC-WMGXJHCHSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-26(2)33-15-21(24(34-26)17-7-5-4-6-8-17)30-22(16-9-11-18(27)12-10-16)19(13-28)20(14-29)23(30)25(31)32-3/h4-12,19-24H,15H2,1-3H3/t19-,20-,21-,22+,23-,24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 463.51 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15352802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).