[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate

C29H32FNO5Si — CID 67955643

IUPAC[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32FNO5Si/c1-29(2,3)37(24-13-6-4-7-14-24,25-15-8-5-9-16-25)36-23-17-18-27(26(30)20-23)35-28(32)21-11-10-12-22(19-21)31(33)34/h4-16,19,23,26-27H,17-18,20H2,1-3H3/t23-,26-,27-/m1/s1
InChIKeyDTLPZYWFZNCQNS-XSBVVTFOSA-N
MW521.66 g/mol
LogP5.59
Rot. Bonds7

About [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate

[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate (PubChem CID 67955643) has the molecular formula C29H32FNO5Si and a molecular weight of 521.66 g/mol. Its IUPAC name is [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
PubChem CID67955643
Molecular FormulaC29H32FNO5Si
Molecular Weight521.66 g/mol
Exact Mass521.20
IUPAC Name[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32FNO5Si/c1-29(2,3)37(24-13-6-4-7-14-24,25-15-8-5-9-16-25)36-23-17-18-27(26(30)20-23)35-28(32)21-11-10-12-22(19-21)31(33)34/h4-16,19,23,26-27H,17-18,20H2,1-3H3/t23-,26-,27-/m1/s1
InChIKeyDTLPZYWFZNCQNS-XSBVVTFOSA-N
XLogP5.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1R,2S,4R)-2-benzoyloxy-4-tert-butylcyclohexyl] 3,5-dinitrobenzoate
CID 87322842
[(1S)-2,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl] 3-nitrobenzoate
CID 143194029
[(3R)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-nitrobenzoate
CID 6928639
cis-methyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 58715061
methyl 3,5-bis[[tert-butyl(diphenyl)silyl]oxy]cyclohexane-1-carboxylate
CID 21062599
[(1S,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 3,5-dinitrobenzoate
CID 101126272
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-diamine
CID 177070919
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
1-O-tert-butyl 2-O-methyl (1R,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxycyclohexane-1,2-dicarboxylate
CID 162424135
1,3-dinitrobenzene;methyl benzoate
CID 174443884
ethane;methyl 3-nitrobenzoate
CID 166455377

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate?
The IUPAC name of [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate (CID 67955643) is [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate.
What is the SMILES notation for [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate?
The canonical SMILES for [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate is CC(C)(C)[Si](O[C@@H]1CC[C@@H](OC(=O)c2cccc([N+](=O)[O-])c2)[C@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate?
The InChIKey is DTLPZYWFZNCQNS-XSBVVTFOSA-N. The full InChI is InChI=1S/C29H32FNO5Si/c1-29(2,3)37(24-13-6-4-7-14-24,25-15-8-5-9-16-25)36-23-17-18-27(26(30)20-23)35-28(32)21-11-10-12-22(19-21)31(33)34/h4-16,19,23,26-27H,17-18,20H2,1-3H3/t23-,26-,27-/m1/s1.
What are the key properties of [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate?
[(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate has a molecular weight of 521.66 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexyl] 3-nitrobenzoate is sourced from PubChem (CID 67955643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).