tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate

C25H42FNO4Si — CID 59834866

IUPACtert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C25H42FNO4Si/c1-24(2,3)30-23(28)27-19-14-15-21(20(26)16-19)29-17-22(18-12-10-9-11-13-18)31-32(7,8)25(4,5)6/h9-13,19-22H,14-17H2,1-8H3,(H,27,28)/t19-,20-,21-,22?/m0/s1
InChIKeyIZQXWUUJXPPRFY-RQLHVLPXSA-N
MW467.70 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate

tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate (PubChem CID 59834866) has the molecular formula C25H42FNO4Si and a molecular weight of 467.70 g/mol. Its IUPAC name is tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate
PubChem CID59834866
Molecular FormulaC25H42FNO4Si
Molecular Weight467.70 g/mol
Exact Mass467.29
IUPAC Nametert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C25H42FNO4Si/c1-24(2,3)30-23(28)27-19-14-15-21(20(26)16-19)29-17-22(18-12-10-9-11-13-18)31-32(7,8)25(4,5)6/h9-13,19-22H,14-17H2,1-8H3,(H,27,28)/t19-,20-,21-,22?/m0/s1
InChIKeyIZQXWUUJXPPRFY-RQLHVLPXSA-N
XLogP6.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate (CID 59834866) is tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC[C@H](OCC(O[Si](C)(C)C(C)(C)C)c2ccccc2)[C@@H](F)C1.
What is the InChIKey of tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate?
The InChIKey is IZQXWUUJXPPRFY-RQLHVLPXSA-N. The full InChI is InChI=1S/C25H42FNO4Si/c1-24(2,3)30-23(28)27-19-14-15-21(20(26)16-19)29-17-22(18-12-10-9-11-13-18)31-32(7,8)25(4,5)6/h9-13,19-22H,14-17H2,1-8H3,(H,27,28)/t19-,20-,21-,22?/m0/s1.
What are the key properties of tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate?
tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate has a molecular weight of 467.70 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3S,4S)-4-[2-[tert-butyl(dimethyl)silyl]oxy-2-phenylethoxy]-3-fluorocyclohexyl]carbamate is sourced from PubChem (CID 59834866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).