tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate

C24H39FN2O4Si — CID 175910158

IUPACtert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](C(=O)c2ccc(F)nc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39FN2O4Si/c1-23(2,3)30-22(29)27(7)18-12-10-16(21(28)17-11-13-20(25)26-15-17)14-19(18)31-32(8,9)24(4,5)6/h11,13,15-16,18-19H,10,12,14H2,1-9H3/t16-,18+,19+/m0/s1
InChIKeyXYQBYOJMGILKGL-QXAKKESOSA-N
MW466.67 g/mol
LogP5.83
Rot. Bonds5

About tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate (PubChem CID 175910158) has the molecular formula C24H39FN2O4Si and a molecular weight of 466.67 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate
PubChem CID175910158
Molecular FormulaC24H39FN2O4Si
Molecular Weight466.67 g/mol
Exact Mass466.27
IUPAC Nametert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](C(=O)c2ccc(F)nc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H39FN2O4Si/c1-23(2,3)30-22(29)27(7)18-12-10-16(21(28)17-11-13-20(25)26-15-17)14-19(18)31-32(8,9)24(4,5)6/h11,13,15-16,18-19H,10,12,14H2,1-9H3/t16-,18+,19+/m0/s1
InChIKeyXYQBYOJMGILKGL-QXAKKESOSA-N
XLogP5.83
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate (CID 175910158) is tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](C(=O)c2ccc(F)nc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate?
The InChIKey is XYQBYOJMGILKGL-QXAKKESOSA-N. The full InChI is InChI=1S/C24H39FN2O4Si/c1-23(2,3)30-22(29)27(7)18-12-10-16(21(28)17-11-13-20(25)26-15-17)14-19(18)31-32(8,9)24(4,5)6/h11,13,15-16,18-19H,10,12,14H2,1-9H3/t16-,18+,19+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate has a molecular weight of 466.67 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 175910158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).