tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate

C32H48FNO3Si — CID 54533546

IUPACtert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate
SMILESCCCC(C)(C)[Si](C)(C)OC[C@H](C=C(F)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C32H48FNO3Si/c1-9-20-32(5,6)38(7,8)36-24-27(21-25-16-12-10-13-17-25)22-28(33)29(23-26-18-14-11-15-19-26)34-30(35)37-31(2,3)4/h10-19,22,27,29H,9,20-21,23-24H2,1-8H3,(H,34,35)/t27-,29+/m0/s1
InChIKeyYYFJTHCPUKNIJX-LMSSTIIKSA-N
MW541.82 g/mol
LogP8.64
Rot. Bonds13

About tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate

tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate (PubChem CID 54533546) has the molecular formula C32H48FNO3Si and a molecular weight of 541.82 g/mol. Its IUPAC name is tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate
PubChem CID54533546
Molecular FormulaC32H48FNO3Si
Molecular Weight541.82 g/mol
Exact Mass541.34
IUPAC Nametert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate
SMILESCCCC(C)(C)[Si](C)(C)OC[C@H](C=C(F)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C32H48FNO3Si/c1-9-20-32(5,6)38(7,8)36-24-27(21-25-16-12-10-13-17-25)22-28(33)29(23-26-18-14-11-15-19-26)34-30(35)37-31(2,3)4/h10-19,22,27,29H,9,20-21,23-24H2,1-8H3,(H,34,35)/t27-,29+/m0/s1
InChIKeyYYFJTHCPUKNIJX-LMSSTIIKSA-N
XLogP8.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 58.64
H-Bond Donors ≤ 51
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 tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate (CID 54533546) is tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate is CCCC(C)(C)[Si](C)(C)OC[C@H](C=C(F)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate?
The InChIKey is YYFJTHCPUKNIJX-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H48FNO3Si/c1-9-20-32(5,6)38(7,8)36-24-27(21-25-16-12-10-13-17-25)22-28(33)29(23-26-18-14-11-15-19-26)34-30(35)37-31(2,3)4/h10-19,22,27,29H,9,20-21,23-24H2,1-8H3,(H,34,35)/t27-,29+/m0/s1.
What are the key properties of tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate?
tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate has a molecular weight of 541.82 g/mol, XLogP of 8.64, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,5S)-5-benzyl-6-[dimethyl(2-methylpentan-2-yl)silyl]oxy-3-fluoro-1-phenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 54533546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).