(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane

C13H23FO — CID 168880836

IUPAC(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane
SMILESCOC[C@@]12CCC(C1)C(C)C[C@H](F)[C@H]2C
InChIInChI=1S/C13H23FO/c1-9-6-12(14)10(2)13(8-15-3)5-4-11(9)7-13/h9-12H,4-8H2,1-3H3/t9?,10-,11?,12+,13-/m1/s1
InChIKeyGTSLPSQDRVNZGX-ZWMSFMBMSA-N
MW214.32 g/mol
LogP3.43
Rot. Bonds2

About (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane

(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane (PubChem CID 168880836) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane
PubChem CID168880836
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane
SMILESCOC[C@@]12CCC(C1)C(C)C[C@H](F)[C@H]2C
InChIInChI=1S/C13H23FO/c1-9-6-12(14)10(2)13(8-15-3)5-4-11(9)7-13/h9-12H,4-8H2,1-3H3/t9?,10-,11?,12+,13-/m1/s1
InChIKeyGTSLPSQDRVNZGX-ZWMSFMBMSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane?
The IUPAC name of (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane (CID 168880836) is (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane?
The canonical SMILES for (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane is COC[C@@]12CCC(C1)C(C)C[C@H](F)[C@H]2C.
What is the InChIKey of (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane?
The InChIKey is GTSLPSQDRVNZGX-ZWMSFMBMSA-N. The full InChI is InChI=1S/C13H23FO/c1-9-6-12(14)10(2)13(8-15-3)5-4-11(9)7-13/h9-12H,4-8H2,1-3H3/t9?,10-,11?,12+,13-/m1/s1.
What are the key properties of (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane?
(1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane has a molecular weight of 214.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-3-fluoro-1-(methoxymethyl)-2,5-dimethylbicyclo[4.2.1]nonane is sourced from PubChem (CID 168880836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).