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

C13H21FO4 — CID 121425903

IUPACmethyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@@H](F)C1
InChIInChI=1S/C13H21FO4/c1-16-13(15)9-5-6-11(10(14)8-9)18-12-4-2-3-7-17-12/h9-12H,2-8H2,1H3/t9-,10-,11-,12?/m0/s1
InChIKeyMPWOENYKTWKRGY-XOGOEWOHSA-N
MW260.30 g/mol
LogP2.21
Rot. Bonds3

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

methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 121425903) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID121425903
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Namemethyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@@H](F)C1
InChIInChI=1S/C13H21FO4/c1-16-13(15)9-5-6-11(10(14)8-9)18-12-4-2-3-7-17-12/h9-12H,2-8H2,1H3/t9-,10-,11-,12?/m0/s1
InChIKeyMPWOENYKTWKRGY-XOGOEWOHSA-N
XLogP2.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (CID 121425903) is methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is COC(=O)[C@H]1CC[C@H](OC2CCCCO2)[C@@H](F)C1.
What is the InChIKey of methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is MPWOENYKTWKRGY-XOGOEWOHSA-N. The full InChI is InChI=1S/C13H21FO4/c1-16-13(15)9-5-6-11(10(14)8-9)18-12-4-2-3-7-17-12/h9-12H,2-8H2,1H3/t9-,10-,11-,12?/m0/s1.
What are the key properties of methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate has a molecular weight of 260.30 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4S)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 121425903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).