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

C13H21FO4 — CID 126764411

IUPACcis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(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-DMOGRIERSA-N
MW260.30 g/mol
LogP2.21
Rot. Bonds3

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

cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (PubChem CID 126764411) has the molecular formula C13H21FO4 and a molecular weight of 260.30 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
PubChem CID126764411
Molecular FormulaC13H21FO4
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Namecis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCC(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-DMOGRIERSA-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 cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate (CID 126764411) is cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC(OC2CCCCO2)[C@H](F)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
The InChIKey is MPWOENYKTWKRGY-DMOGRIERSA-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 cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate?
cis-methyl (1S,3R)-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 cis-methyl (1S,3R)-3-fluoro-4-(oxan-2-yloxy)cyclohexane-1-carboxylate is sourced from PubChem (CID 126764411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).