methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate

C14H24FNO3 — CID 58778717

IUPACmethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2)C(C)C1
InChIInChI=1S/C14H24FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h9-13,16H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1
InChIKeyRGDVGIMTDVFQJA-DNDUJMJNSA-N
MW273.35 g/mol
LogP1.68
Rot. Bonds4

About methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate

methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate (PubChem CID 58778717) has the molecular formula C14H24FNO3 and a molecular weight of 273.35 g/mol. Its IUPAC name is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate
PubChem CID58778717
Molecular FormulaC14H24FNO3
Molecular Weight273.35 g/mol
Exact Mass273.17
IUPAC Namemethyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2)C(C)C1
InChIInChI=1S/C14H24FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h9-13,16H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1
InChIKeyRGDVGIMTDVFQJA-DNDUJMJNSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl 4-[[(4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 142151920
trans-methyl (1S,3S)-3-fluorocyclopentane-1-carboxylate
CID 129418708
methyl 4-[[(2S,4S)-4-methylsulfanylpyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778751
(2S,4S)-4-fluoro-2-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine
CID 176638921
methyl 5-(fluoromethyl)pyrrolidine-3-carboxylate
CID 67033610
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
methyl (3S,5R,6R)-5,6-dimethylpiperidine-3-carboxylate;hydrochloride
CID 155943979
ethyl 4-[[(2S,4S)-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;molecular fluorine
CID 157424412
cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
methyl (3R,6S)-6-methylpiperidine-3-carboxylate
CID 59277634
methyl 2-methylpiperidine-4-carboxylate;hydrochloride
CID 121333420

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate (CID 58778717) is methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate is COC(=O)C1CCC(OC[C@@H]2C[C@H](F)CN2)C(C)C1.
What is the InChIKey of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate?
The InChIKey is RGDVGIMTDVFQJA-DNDUJMJNSA-N. The full InChI is InChI=1S/C14H24FNO3/c1-9-5-10(14(17)18-2)3-4-13(9)19-8-12-6-11(15)7-16-12/h9-13,16H,3-8H2,1-2H3/t9?,10?,11-,12-,13?/m0/s1.
What are the key properties of methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate?
methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate has a molecular weight of 273.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methoxy]-3-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58778717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).