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

C20H30ClN3O3Si — CID 59754308

IUPAC(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)ccc(C#N)c1Cl
InChIInChI=1S/C20H30ClN3O3Si/c1-13-17(8-7-14(10-22)18(13)21)23-19(26)24-11-16(9-15(24)12-25)27-28(5,6)20(2,3)4/h7-8,15-16,25H,9,11-12H2,1-6H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyPEEXZILJQQLQJO-JKSUJKDBSA-N
MW424.02 g/mol
LogP4.51
Rot. Bonds4

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

(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 59754308) has the molecular formula C20H30ClN3O3Si and a molecular weight of 424.02 g/mol. Its IUPAC name is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID59754308
Molecular FormulaC20H30ClN3O3Si
Molecular Weight424.02 g/mol
Exact Mass423.17
IUPAC Name(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)ccc(C#N)c1Cl
InChIInChI=1S/C20H30ClN3O3Si/c1-13-17(8-7-14(10-22)18(13)21)23-19(26)24-11-16(9-15(24)12-25)27-28(5,6)20(2,3)4/h7-8,15-16,25H,9,11-12H2,1-6H3,(H,23,26)/t15-,16+/m0/s1
InChIKeyPEEXZILJQQLQJO-JKSUJKDBSA-N
XLogP4.51
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.02
LogP ≤ 54.51
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 (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 59754308) is (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2CO)ccc(C#N)c1Cl.
What is the InChIKey of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is PEEXZILJQQLQJO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H30ClN3O3Si/c1-13-17(8-7-14(10-22)18(13)21)23-19(26)24-11-16(9-15(24)12-25)27-28(5,6)20(2,3)4/h7-8,15-16,25H,9,11-12H2,1-6H3,(H,23,26)/t15-,16+/m0/s1.
What are the key properties of (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 424.02 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 59754308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).