tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate

C21H35ClFNO4Si — CID 71494148

IUPACtert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1F)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35ClFNO4Si/c1-20(2,3)27-19(26)24-16(12-14-10-9-11-15(22)18(14)23)17(13-25)28-29(7,8)21(4,5)6/h9-11,16-17,25H,12-13H2,1-8H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyNRGDSFXTGZKELN-DLBZAZTESA-N
MW448.05 g/mol
LogP5.30
Rot. Bonds7

About tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate (PubChem CID 71494148) has the molecular formula C21H35ClFNO4Si and a molecular weight of 448.05 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate
PubChem CID71494148
Molecular FormulaC21H35ClFNO4Si
Molecular Weight448.05 g/mol
Exact Mass447.20
IUPAC Nametert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1F)[C@@H](CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H35ClFNO4Si/c1-20(2,3)27-19(26)24-16(12-14-10-9-11-15(22)18(14)23)17(13-25)28-29(7,8)21(4,5)6/h9-11,16-17,25H,12-13H2,1-8H3,(H,24,26)/t16-,17+/m0/s1
InChIKeyNRGDSFXTGZKELN-DLBZAZTESA-N
XLogP5.30
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.05
LogP ≤ 55.30
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 N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate (CID 71494148) is tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1F)[C@@H](CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate?
The InChIKey is NRGDSFXTGZKELN-DLBZAZTESA-N. The full InChI is InChI=1S/C21H35ClFNO4Si/c1-20(2,3)27-19(26)24-16(12-14-10-9-11-15(22)18(14)23)17(13-25)28-29(7,8)21(4,5)6/h9-11,16-17,25H,12-13H2,1-8H3,(H,24,26)/t16-,17+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate has a molecular weight of 448.05 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(3-chloro-2-fluorophenyl)-4-hydroxybutan-2-yl]carbamate is sourced from PubChem (CID 71494148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).