benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid

C17H26F3NO3Si — CID 67140434

IUPACbenzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OCC(N(Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C17H26F3NO3Si/c1-16(2,3)25(4,5)24-12-14(17(18,19)20)21(15(22)23)11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,23)
InChIKeyCYLKXEFOXLRCJA-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.12
Rot. Bonds6

About benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid

benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid (PubChem CID 67140434) has the molecular formula C17H26F3NO3Si and a molecular weight of 377.48 g/mol. Its IUPAC name is benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid
PubChem CID67140434
Molecular FormulaC17H26F3NO3Si
Molecular Weight377.48 g/mol
Exact Mass377.16
IUPAC Namebenzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid
SMILESCC(C)(C)[Si](C)(C)OCC(N(Cc1ccccc1)C(=O)O)C(F)(F)F
InChIInChI=1S/C17H26F3NO3Si/c1-16(2,3)25(4,5)24-12-14(17(18,19)20)21(15(22)23)11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,23)
InChIKeyCYLKXEFOXLRCJA-UHFFFAOYSA-N
XLogP5.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid?
The IUPAC name of benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid (CID 67140434) is benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid is CC(C)(C)[Si](C)(C)OCC(N(Cc1ccccc1)C(=O)O)C(F)(F)F.
What is the InChIKey of benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid?
The InChIKey is CYLKXEFOXLRCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO3Si/c1-16(2,3)25(4,5)24-12-14(17(18,19)20)21(15(22)23)11-13-9-7-6-8-10-13/h6-10,14H,11-12H2,1-5H3,(H,22,23).
What are the key properties of benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid?
benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid has a molecular weight of 377.48 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[tert-butyl(dimethyl)silyl]oxy-1,1,1-trifluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 67140434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).