tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate

C27H40FNO3Si — CID 58603992

IUPACtert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1cc(F)cc(Cc2ccccc2)c1
InChIInChI=1S/C27H40FNO3Si/c1-26(2,3)32-25(30)29-24(19-31-33(7,8)27(4,5)6)18-22-15-21(16-23(28)17-22)14-20-12-10-9-11-13-20/h9-13,15-17,24H,14,18-19H2,1-8H3,(H,29,30)/t24-/m0/s1
InChIKeyVNKCCZGLNAUGOM-DEOSSOPVSA-N
MW473.71 g/mol
LogP6.87
Rot. Bonds8

About tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate (PubChem CID 58603992) has the molecular formula C27H40FNO3Si and a molecular weight of 473.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate
PubChem CID58603992
Molecular FormulaC27H40FNO3Si
Molecular Weight473.71 g/mol
Exact Mass473.28
IUPAC Nametert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1cc(F)cc(Cc2ccccc2)c1
InChIInChI=1S/C27H40FNO3Si/c1-26(2,3)32-25(30)29-24(19-31-33(7,8)27(4,5)6)18-22-15-21(16-23(28)17-22)14-20-12-10-9-11-13-20/h9-13,15-17,24H,14,18-19H2,1-8H3,(H,29,30)/t24-/m0/s1
InChIKeyVNKCCZGLNAUGOM-DEOSSOPVSA-N
XLogP6.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 56.87
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-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate (CID 58603992) is tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO[Si](C)(C)C(C)(C)C)Cc1cc(F)cc(Cc2ccccc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate?
The InChIKey is VNKCCZGLNAUGOM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H40FNO3Si/c1-26(2,3)32-25(30)29-24(19-31-33(7,8)27(4,5)6)18-22-15-21(16-23(28)17-22)14-20-12-10-9-11-13-20/h9-13,15-17,24H,14,18-19H2,1-8H3,(H,29,30)/t24-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate has a molecular weight of 473.71 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]carbamate is sourced from PubChem (CID 58603992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).