ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate

C15H29FO3Si — CID 123410153

IUPACethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C15H29FO3Si/c1-7-18-14(17)11-8-9-13(12(16)10-11)19-20(5,6)15(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12+,13+/m1/s1
InChIKeyYIBXYIGBWGHFJD-AGIUHOORSA-N
MW304.48 g/mol
LogP4.08
Rot. Bonds4

About ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate

ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate (PubChem CID 123410153) has the molecular formula C15H29FO3Si and a molecular weight of 304.48 g/mol. Its IUPAC name is ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate
PubChem CID123410153
Molecular FormulaC15H29FO3Si
Molecular Weight304.48 g/mol
Exact Mass304.19
IUPAC Nameethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](F)C1
InChIInChI=1S/C15H29FO3Si/c1-7-18-14(17)11-8-9-13(12(16)10-11)19-20(5,6)15(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12+,13+/m1/s1
InChIKeyYIBXYIGBWGHFJD-AGIUHOORSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate 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 ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate?
The IUPAC name of ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate (CID 123410153) is ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](F)C1.
What is the InChIKey of ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate?
The InChIKey is YIBXYIGBWGHFJD-AGIUHOORSA-N. The full InChI is InChI=1S/C15H29FO3Si/c1-7-18-14(17)11-8-9-13(12(16)10-11)19-20(5,6)15(2,3)4/h11-13H,7-10H2,1-6H3/t11-,12+,13+/m1/s1.
What are the key properties of ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate?
ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate has a molecular weight of 304.48 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 123410153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).