methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate

C21H30ClN3O4Si — CID 59754277

IUPACmethyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C21H30ClN3O4Si/c1-13-16(9-8-14(11-23)18(13)22)24-20(27)25-12-15(10-17(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,15,17H,10,12H2,1-7H3,(H,24,27)/t15-,17+/m1/s1
InChIKeyNWSARCYYSLHMEK-WBVHZDCISA-N
MW452.03 g/mol
LogP4.69
Rot. Bonds4

About methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 59754277) has the molecular formula C21H30ClN3O4Si and a molecular weight of 452.03 g/mol. Its IUPAC name is methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID59754277
Molecular FormulaC21H30ClN3O4Si
Molecular Weight452.03 g/mol
Exact Mass451.17
IUPAC Namemethyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C21H30ClN3O4Si/c1-13-16(9-8-14(11-23)18(13)22)24-20(27)25-12-15(10-17(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,15,17H,10,12H2,1-7H3,(H,24,27)/t15-,17+/m1/s1
InChIKeyNWSARCYYSLHMEK-WBVHZDCISA-N
XLogP4.69
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.03
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (CID 59754277) is methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is NWSARCYYSLHMEK-WBVHZDCISA-N. The full InChI is InChI=1S/C21H30ClN3O4Si/c1-13-16(9-8-14(11-23)18(13)22)24-20(27)25-12-15(10-17(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,15,17H,10,12H2,1-7H3,(H,24,27)/t15-,17+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 452.03 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 59754277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).