tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid

C22H35FN2O4Si — CID 66688558

IUPACtert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H](CC(O)c1cc(F)cc(C#N)c1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H35FN2O4Si/c1-21(2,3)25(20(27)28)14-18(29-30(7,8)22(4,5)6)12-19(26)16-9-15(13-24)10-17(23)11-16/h9-11,18-19,26H,12,14H2,1-8H3,(H,27,28)/t18-,19?/m1/s1
InChIKeyZJEQTJCJTCUVAF-MRTLOADZSA-N
MW438.62 g/mol
LogP5.29
Rot. Bonds7

About tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid

tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid (PubChem CID 66688558) has the molecular formula C22H35FN2O4Si and a molecular weight of 438.62 g/mol. Its IUPAC name is tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid
PubChem CID66688558
Molecular FormulaC22H35FN2O4Si
Molecular Weight438.62 g/mol
Exact Mass438.24
IUPAC Nametert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid
SMILESCC(C)(C)N(C[C@@H](CC(O)c1cc(F)cc(C#N)c1)O[Si](C)(C)C(C)(C)C)C(=O)O
InChIInChI=1S/C22H35FN2O4Si/c1-21(2,3)25(20(27)28)14-18(29-30(7,8)22(4,5)6)12-19(26)16-9-15(13-24)10-17(23)11-16/h9-11,18-19,26H,12,14H2,1-8H3,(H,27,28)/t18-,19?/m1/s1
InChIKeyZJEQTJCJTCUVAF-MRTLOADZSA-N
XLogP5.29
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.62
LogP ≤ 55.29
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 tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The IUPAC name of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid (CID 66688558) is tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The canonical SMILES for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid is CC(C)(C)N(C[C@@H](CC(O)c1cc(F)cc(C#N)c1)O[Si](C)(C)C(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid?
The InChIKey is ZJEQTJCJTCUVAF-MRTLOADZSA-N. The full InChI is InChI=1S/C22H35FN2O4Si/c1-21(2,3)25(20(27)28)14-18(29-30(7,8)22(4,5)6)12-19(26)16-9-15(13-24)10-17(23)11-16/h9-11,18-19,26H,12,14H2,1-8H3,(H,27,28)/t18-,19?/m1/s1.
What are the key properties of tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid?
tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid has a molecular weight of 438.62 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-cyano-5-fluorophenyl)-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 66688558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).