4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile

C19H27FN2O2Si — CID 59556930

IUPAC4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C19H27FN2O2Si/c1-12-15(9-8-14(11-21)18(12)20)22-13(2)16(10-17(22)23)24-25(6,7)19(3,4)5/h8-9,13,16H,10H2,1-7H3/t13-,16-/m0/s1
InChIKeyPGMYXZJWKICNIZ-BBRMVZONSA-N
MW362.52 g/mol
LogP4.52
Rot. Bonds3

About 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile

4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile (PubChem CID 59556930) has the molecular formula C19H27FN2O2Si and a molecular weight of 362.52 g/mol. Its IUPAC name is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
PubChem CID59556930
Molecular FormulaC19H27FN2O2Si
Molecular Weight362.52 g/mol
Exact Mass362.18
IUPAC Name4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)ccc(C#N)c1F
InChIInChI=1S/C19H27FN2O2Si/c1-12-15(9-8-14(11-21)18(12)20)22-13(2)16(10-17(22)23)24-25(6,7)19(3,4)5/h8-9,13,16H,10H2,1-7H3/t13-,16-/m0/s1
InChIKeyPGMYXZJWKICNIZ-BBRMVZONSA-N
XLogP4.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The IUPAC name of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile (CID 59556930) is 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The canonical SMILES for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile is Cc1c(N2C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C)ccc(C#N)c1F.
What is the InChIKey of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
The InChIKey is PGMYXZJWKICNIZ-BBRMVZONSA-N. The full InChI is InChI=1S/C19H27FN2O2Si/c1-12-15(9-8-14(11-21)18(12)20)22-13(2)16(10-17(22)23)24-25(6,7)19(3,4)5/h8-9,13,16H,10H2,1-7H3/t13-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile?
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile has a molecular weight of 362.52 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-fluoro-3-methylbenzonitrile is sourced from PubChem (CID 59556930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).