tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate

C25H40FNO4Si — CID 175910156

IUPACtert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](C(=O)c2ccc(F)cc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40FNO4Si/c1-24(2,3)30-23(29)27(7)20-15-12-18(22(28)17-10-13-19(26)14-11-17)16-21(20)31-32(8,9)25(4,5)6/h10-11,13-14,18,20-21H,12,15-16H2,1-9H3/t18-,20-,21+/m1/s1
InChIKeyDZMMNWDBZOWIJV-NRSPTQNISA-N
MW465.68 g/mol
LogP6.43
Rot. Bonds5

About tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate (PubChem CID 175910156) has the molecular formula C25H40FNO4Si and a molecular weight of 465.68 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate
PubChem CID175910156
Molecular FormulaC25H40FNO4Si
Molecular Weight465.68 g/mol
Exact Mass465.27
IUPAC Nametert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](C(=O)c2ccc(F)cc2)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H40FNO4Si/c1-24(2,3)30-23(29)27(7)20-15-12-18(22(28)17-10-13-19(26)14-11-17)16-21(20)31-32(8,9)25(4,5)6/h10-11,13-14,18,20-21H,12,15-16H2,1-9H3/t18-,20-,21+/m1/s1
InChIKeyDZMMNWDBZOWIJV-NRSPTQNISA-N
XLogP6.43
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.68
LogP ≤ 56.43
H-Bond Donors ≤ 50
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-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate (CID 175910156) is tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@@H](C(=O)c2ccc(F)cc2)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate?
The InChIKey is DZMMNWDBZOWIJV-NRSPTQNISA-N. The full InChI is InChI=1S/C25H40FNO4Si/c1-24(2,3)30-23(29)27(7)20-15-12-18(22(28)17-10-13-19(26)14-11-17)16-21(20)31-32(8,9)25(4,5)6/h10-11,13-14,18,20-21H,12,15-16H2,1-9H3/t18-,20-,21+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate has a molecular weight of 465.68 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-fluorobenzoyl)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 175910156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).