methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate

C8H13FO3 — CID 44558705

IUPACmethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)C(O)C1
InChIInChI=1S/C8H13FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3
InChIKeyJDHABUAPGGWODN-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.66
Rot. Bonds1

About methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate

methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate (PubChem CID 44558705) has the molecular formula C8H13FO3 and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
PubChem CID44558705
Molecular FormulaC8H13FO3
Molecular Weight176.19 g/mol
Exact Mass176.08
IUPAC Namemethyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)C(O)C1
InChIInChI=1S/C8H13FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3
InChIKeyJDHABUAPGGWODN-UHFFFAOYSA-N
XLogP0.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-3-Hydroxycyclohexanecarboxylic acid
CID 55299919
rac-methyl (1r,3R,5S)-3,5-dihydroxycyclohexane-1-carboxylate
CID 11148017
(1R,3S)-3-hydroxycyclohexane-1-carboxylic acid
CID 13413125
(1S,3S)-3-Hydroxycyclohexane-1-carboxylic acid
CID 13413126
Methyl 3-hydroxycyclohexane-1-carboxylate
CID 12209242
trans-3-Hydroxycyclohexanecarboxylic acid
CID 23423022
3-Methoxycyclohexanecarboxylic acid
CID 3702280
3-Hydroxycyclohexanecarboxylic Acid
CID 5255726
2-((1R,2S)-2-hydroxycyclohexyl)acetic acid
CID 14644197
(1S,2R)-2-Hydroxycyclohexaneacetic acid
CID 18658052
Methyl 3,5-dihydroxycyclohexane-1-carboxylate
CID 21257528
rac-methyl (1R,3S)-3-hydroxycyclohexane-1-carboxylate
CID 58952953

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate (CID 44558705) is methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate is COC(=O)C1CCC(F)C(O)C1.
What is the InChIKey of methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
The InChIKey is JDHABUAPGGWODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h5-7,10H,2-4H2,1H3.
What are the key properties of methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate?
methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate has a molecular weight of 176.19 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 44558705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).