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

C21H30ClN3O4Si — CID 11719388

IUPACmethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C21H30ClN3O4Si/c1-13-15(9-8-14(12-23)17(13)22)24-20(27)25-11-10-16(18(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,16,18H,10-11H2,1-7H3,(H,24,27)/t16-,18-/m0/s1
InChIKeyBKOOIEJGHLEAMV-WMZOPIPTSA-N
MW452.03 g/mol
LogP4.69
Rot. Bonds4

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

methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (PubChem CID 11719388) has the molecular formula C21H30ClN3O4Si and a molecular weight of 452.03 g/mol. Its IUPAC name is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
PubChem CID11719388
Molecular FormulaC21H30ClN3O4Si
Molecular Weight452.03 g/mol
Exact Mass451.17
IUPAC Namemethyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C
InChIInChI=1S/C21H30ClN3O4Si/c1-13-15(9-8-14(12-23)17(13)22)24-20(27)25-11-10-16(18(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,16,18H,10-11H2,1-7H3,(H,24,27)/t16-,18-/m0/s1
InChIKeyBKOOIEJGHLEAMV-WMZOPIPTSA-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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Related Compounds

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 16731676
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 16731677
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 16732423
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide
CID 16732424
(2R,3S)-N-(3-Chloro-4-cyano-2-methylphenyl)3-(tert-butyldimethylsilanyloxy)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 11568035
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
CID 57974650
(2R,3R)-3-(tert-Butyldimethylsilanyloxy)-2-hydroxymethyl-2-methylpyrrolidine-1-carboxylic acid (3-chloro-4-cyano-2-methyl-phenyl)-amide
CID 59754220
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-[(1S)-1-hydroxy-2-methylpropyl]pyrrolidine-1-carboxamide
CID 59754225
(2S,3S)-1-(3-Chloro-4-cyano-2-methylphenylcarbamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 59754269
Methyl (2S,4R)-1-{[(3-chloro-4-cyano-2-methylphenyl)amino]-carbonyl}-4-(tert-butyldimethylsilanyloxy)pyrrolidine-2-carboxylate
CID 59754277
(2S,3R)-1-(3-Chloro-4-cyano-2-methylphenylcarbamoyl)-3-hydroxypyrrolidine-2-carboxylic acid methyl ester
CID 59754287
(2S,3S)-1-(3-Chloro-4-cyano-2-methylphenylcarbamoyl)-3-hydroxy-pyrrolidine-2-carboxylic acid
CID 59754294

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate (CID 11719388) is methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CCN1C(=O)Nc1ccc(C#N)c(Cl)c1C.
What is the InChIKey of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is BKOOIEJGHLEAMV-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H30ClN3O4Si/c1-13-15(9-8-14(12-23)17(13)22)24-20(27)25-11-10-16(18(25)19(26)28-5)29-30(6,7)21(2,3)4/h8-9,16,18H,10-11H2,1-7H3,(H,24,27)/t16-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate?
methyl (2S,3S)-3-[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,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11719388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).