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

C20H30ClN3O3Si — CID 11568035

IUPAC(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)ccc(C#N)c1Cl
InChIInChI=1S/C20H30ClN3O3Si/c1-13-15(8-7-14(11-22)18(13)21)23-19(26)24-10-9-17(16(24)12-25)27-28(5,6)20(2,3)4/h7-8,16-17,25H,9-10,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyZUTQHKGATBOBFW-SJORKVTESA-N
MW424.02 g/mol
LogP4.51
Rot. Bonds4

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

(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 11568035) has the molecular formula C20H30ClN3O3Si and a molecular weight of 424.02 g/mol. Its IUPAC name is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID11568035
Molecular FormulaC20H30ClN3O3Si
Molecular Weight424.02 g/mol
Exact Mass423.17
IUPAC Name(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)ccc(C#N)c1Cl
InChIInChI=1S/C20H30ClN3O3Si/c1-13-15(8-7-14(11-22)18(13)21)23-19(26)24-10-9-17(16(24)12-25)27-28(5,6)20(2,3)4/h7-8,16-17,25H,9-10,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1
InChIKeyZUTQHKGATBOBFW-SJORKVTESA-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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Related Compounds

4-[(1S,7R,7aR)-1-Ethyl-7-hydroxy-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16731515
Imidazolin-2-one, 11a
CID 16732000
Imidazolin-2-one, 11b
CID 16731512
4-[(1S,7R,7aR)-7-Hydroxy-1-methyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16731514
(1R,7R,7aR)-2-Chloro-4-(7-hydroxy-1-isopropyl-3-oxohexahydropyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile
CID 16731847
Imidazolin-2-one, 10b
CID 16731998
Imidazolin-2-one, 11d
CID 16732137
4-[(1S,7S,7aR)-7-Hydroxy-1-methyl-3-oxo-hexahydropyrrolo[1,2-c]imidazol-2-yl]-2-chloro-3-methylbenzonitrile
CID 16733766
4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-a]imidazolidin-2-yl]-2-chloro-3-methylbenzonitrile
CID 90709593
2-chloro-4-(7-hydroxy-1-methyl-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)-3-methylbenzonitrile
CID 49823418
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 11568035) is (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is Cc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2CO)ccc(C#N)c1Cl.
What is the InChIKey of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZUTQHKGATBOBFW-SJORKVTESA-N. The full InChI is InChI=1S/C20H30ClN3O3Si/c1-13-15(8-7-14(11-22)18(13)21)23-19(26)24-10-9-17(16(24)12-25)27-28(5,6)20(2,3)4/h7-8,16-17,25H,9-10,12H2,1-6H3,(H,23,26)/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
(2R,3S)-3-[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 (2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-N-(3-chloro-4-cyano-2-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 11568035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).