tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate

C21H36FNO4Si — CID 66684244

IUPACtert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)26-19(25)23-14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,23,25)/t17-,18?/m1/s1
InChIKeyOWZGBTPRVSNWFH-QNSVNVJESA-N
MW413.61 g/mol
LogP5.16
Rot. Bonds7

About tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate

tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate (PubChem CID 66684244) has the molecular formula C21H36FNO4Si and a molecular weight of 413.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate
PubChem CID66684244
Molecular FormulaC21H36FNO4Si
Molecular Weight413.61 g/mol
Exact Mass413.24
IUPAC Nametert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36FNO4Si/c1-20(2,3)26-19(25)23-14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,23,25)/t17-,18?/m1/s1
InChIKeyOWZGBTPRVSNWFH-QNSVNVJESA-N
XLogP5.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.61
LogP ≤ 55.16
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-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate (CID 66684244) is tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](CC(O)c1cccc(F)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate?
The InChIKey is OWZGBTPRVSNWFH-QNSVNVJESA-N. The full InChI is InChI=1S/C21H36FNO4Si/c1-20(2,3)26-19(25)23-14-17(27-28(7,8)21(4,5)6)13-18(24)15-10-9-11-16(22)12-15/h9-12,17-18,24H,13-14H2,1-8H3,(H,23,25)/t17-,18?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate?
tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate has a molecular weight of 413.61 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluorophenyl)-4-hydroxybutyl]carbamate is sourced from PubChem (CID 66684244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).