(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide

C21H32ClN3O3Si — CID 59754220

IUPAC(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO)ccc(C#N)c1Cl
InChIInChI=1S/C21H32ClN3O3Si/c1-14-16(9-8-15(12-23)18(14)22)24-19(27)25-11-10-17(21(25,5)13-26)28-29(6,7)20(2,3)4/h8-9,17,26H,10-11,13H2,1-7H3,(H,24,27)/t17-,21-/m1/s1
InChIKeyATCGOJMTOMOYGN-DYESRHJHSA-N
MW438.04 g/mol
LogP4.90
Rot. Bonds4

About (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide

(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide (PubChem CID 59754220) has the molecular formula C21H32ClN3O3Si and a molecular weight of 438.04 g/mol. Its IUPAC name is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
PubChem CID59754220
Molecular FormulaC21H32ClN3O3Si
Molecular Weight438.04 g/mol
Exact Mass437.19
IUPAC Name(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO)ccc(C#N)c1Cl
InChIInChI=1S/C21H32ClN3O3Si/c1-14-16(9-8-15(12-23)18(14)22)24-19(27)25-11-10-17(21(25,5)13-26)28-29(6,7)20(2,3)4/h8-9,17,26H,10-11,13H2,1-7H3,(H,24,27)/t17-,21-/m1/s1
InChIKeyATCGOJMTOMOYGN-DYESRHJHSA-N
XLogP4.90
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.04
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide (CID 59754220) is (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]2(C)CO)ccc(C#N)c1Cl.
What is the InChIKey of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
The InChIKey is ATCGOJMTOMOYGN-DYESRHJHSA-N. The full InChI is InChI=1S/C21H32ClN3O3Si/c1-14-16(9-8-15(12-23)18(14)22)24-19(27)25-11-10-17(21(25,5)13-26)28-29(6,7)20(2,3)4/h8-9,17,26H,10-11,13H2,1-7H3,(H,24,27)/t17-,21-/m1/s1.
What are the key properties of (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide?
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide has a molecular weight of 438.04 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 59754220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).