tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid

C24H38F3NO3Si — CID 67447907

IUPACtert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
SMILESC/C=C/[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H38F3NO3Si/c1-10-11-19(17-12-14-18(15-13-17)24(25,26)27)20(28(21(29)30)22(2,3)4)16-31-32(8,9)23(5,6)7/h10-15,19-20H,16H2,1-9H3,(H,29,30)/b11-10+/t19-,20+/m1/s1
InChIKeyDNSLGARHDDKTTH-WNGAPAKLSA-N
MW473.65 g/mol
LogP7.53
Rot. Bonds7

About tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid

tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (PubChem CID 67447907) has the molecular formula C24H38F3NO3Si and a molecular weight of 473.65 g/mol. Its IUPAC name is tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
PubChem CID67447907
Molecular FormulaC24H38F3NO3Si
Molecular Weight473.65 g/mol
Exact Mass473.26
IUPAC Nametert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
SMILESC/C=C/[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C24H38F3NO3Si/c1-10-11-19(17-12-14-18(15-13-17)24(25,26)27)20(28(21(29)30)22(2,3)4)16-31-32(8,9)23(5,6)7/h10-15,19-20H,16H2,1-9H3,(H,29,30)/b11-10+/t19-,20+/m1/s1
InChIKeyDNSLGARHDDKTTH-WNGAPAKLSA-N
XLogP7.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.65
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (CID 67447907) is tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is C/C=C/[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
The InChIKey is DNSLGARHDDKTTH-WNGAPAKLSA-N. The full InChI is InChI=1S/C24H38F3NO3Si/c1-10-11-19(17-12-14-18(15-13-17)24(25,26)27)20(28(21(29)30)22(2,3)4)16-31-32(8,9)23(5,6)7/h10-15,19-20H,16H2,1-9H3,(H,29,30)/b11-10+/t19-,20+/m1/s1.
What are the key properties of tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?
tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid has a molecular weight of 473.65 g/mol, XLogP of 7.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2R,3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is sourced from PubChem (CID 67447907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).