methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate

C14H24FNO3 — CID 58778875

IUPACmethyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(OC[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C14H24FNO3/c1-18-14(17)6-10-2-4-13(5-3-10)19-9-12-7-11(15)8-16-12/h10-13,16H,2-9H2,1H3/t10?,11-,12-,13?/m0/s1
InChIKeyXQBVSUUXXYSYNI-ZFQMDJOTSA-N
MW273.35 g/mol
LogP1.82
Rot. Bonds5

About methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate

methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate (PubChem CID 58778875) has the molecular formula C14H24FNO3 and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate
PubChem CID58778875
Molecular FormulaC14H24FNO3
Molecular Weight273.35 g/mol
Exact Mass273.17
IUPAC Namemethyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(OC[C@@H]2C[C@H](F)CN2)CC1
InChIInChI=1S/C14H24FNO3/c1-18-14(17)6-10-2-4-13(5-3-10)19-9-12-7-11(15)8-16-12/h10-13,16H,2-9H2,1H3/t10?,11-,12-,13?/m0/s1
InChIKeyXQBVSUUXXYSYNI-ZFQMDJOTSA-N
XLogP1.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate (CID 58778875) is methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate is COC(=O)CC1CCC(OC[C@@H]2C[C@H](F)CN2)CC1.
What is the InChIKey of methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate?
The InChIKey is XQBVSUUXXYSYNI-ZFQMDJOTSA-N. The full InChI is InChI=1S/C14H24FNO3/c1-18-14(17)6-10-2-4-13(5-3-10)19-9-12-7-11(15)8-16-12/h10-13,16H,2-9H2,1H3/t10?,11-,12-,13?/m0/s1.
What are the key properties of methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate?
methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate has a molecular weight of 273.35 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]cyclohexyl]acetate is sourced from PubChem (CID 58778875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).