ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate

C14H23FO4 — CID 143180111

IUPACethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@H](F)C1
InChIInChI=1S/C14H23FO4/c1-2-17-14(16)10-6-7-12(11(15)9-10)19-13-5-3-4-8-18-13/h10-13H,2-9H2,1H3/t10-,11+,12-,13?/m0/s1
InChIKeyTXGNFZGRSXKQNB-FXJUQPSGSA-N
MW274.33 g/mol
LogP2.60
Rot. Bonds4

About ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate

ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 143180111) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID143180111
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Nameethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@H](F)C1
InChIInChI=1S/C14H23FO4/c1-2-17-14(16)10-6-7-12(11(15)9-10)19-13-5-3-4-8-18-13/h10-13H,2-9H2,1H3/t10-,11+,12-,13?/m0/s1
InChIKeyTXGNFZGRSXKQNB-FXJUQPSGSA-N
XLogP2.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (CID 143180111) is ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@H](F)C1.
What is the InChIKey of ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is TXGNFZGRSXKQNB-FXJUQPSGSA-N. The full InChI is InChI=1S/C14H23FO4/c1-2-17-14(16)10-6-7-12(11(15)9-10)19-13-5-3-4-8-18-13/h10-13H,2-9H2,1H3/t10-,11+,12-,13?/m0/s1.
What are the key properties of ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 274.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 143180111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).