(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

C21H29ClF3N3O3Si — CID 16731677

IUPAC(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
SMILESCc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C21H29ClF3N3O3Si/c1-12-14(8-7-13(11-26)16(12)22)27-19(30)28-10-9-15(17(28)18(29)21(23,24)25)31-32(5,6)20(2,3)4/h7-8,15,17-18,29H,9-10H2,1-6H3,(H,27,30)/t15-,17-,18+/m0/s1
InChIKeyPSAXXZNGPFIXTI-RYQLBKOJSA-N
MW492.01 g/mol
LogP5.44
Rot. Bonds4

About (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

(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 (PubChem CID 16731677) has the molecular formula C21H29ClF3N3O3Si and a molecular weight of 492.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID16731677
Molecular FormulaC21H29ClF3N3O3Si
Molecular Weight492.01 g/mol
Exact Mass491.16
IUPAC Name(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
SMILESCc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)C(F)(F)F)ccc(C#N)c1Cl
InChIInChI=1S/C21H29ClF3N3O3Si/c1-12-14(8-7-13(11-26)16(12)22)27-19(30)28-10-9-15(17(28)18(29)21(23,24)25)31-32(5,6)20(2,3)4/h7-8,15,17-18,29H,9-10H2,1-6H3,(H,27,30)/t15-,17-,18+/m0/s1
InChIKeyPSAXXZNGPFIXTI-RYQLBKOJSA-N
XLogP5.44
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 55.44
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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(NC(=O)N2CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2[C@@H](O)C(F)(F)F)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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide?
The InChIKey is PSAXXZNGPFIXTI-RYQLBKOJSA-N. The full InChI is InChI=1S/C21H29ClF3N3O3Si/c1-12-14(8-7-13(11-26)16(12)22)27-19(30)28-10-9-15(17(28)18(29)21(23,24)25)31-32(5,6)20(2,3)4/h7-8,15,17-18,29H,9-10H2,1-6H3,(H,27,30)/t15-,17-,18+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 492.01 g/mol, XLogP of 5.44, 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-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 16731677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).