methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate

C13H22FNO3 — CID 91213751

IUPACmethyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCN2CC[C@H](F)C2)CC1
InChIInChI=1S/C13H22FNO3/c1-17-13(16)10-2-4-12(5-3-10)18-9-15-7-6-11(14)8-15/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1
InChIKeyHIBZYLCNVLYDAR-CXQJBGSLSA-N
MW259.32 g/mol
LogP1.74
Rot. Bonds4

About methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate

methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate (PubChem CID 91213751) has the molecular formula C13H22FNO3 and a molecular weight of 259.32 g/mol. Its IUPAC name is methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
PubChem CID91213751
Molecular FormulaC13H22FNO3
Molecular Weight259.32 g/mol
Exact Mass259.16
IUPAC Namemethyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(OCN2CC[C@H](F)C2)CC1
InChIInChI=1S/C13H22FNO3/c1-17-13(16)10-2-4-12(5-3-10)18-9-15-7-6-11(14)8-15/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1
InChIKeyHIBZYLCNVLYDAR-CXQJBGSLSA-N
XLogP1.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate (CID 91213751) is methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(OCN2CC[C@H](F)C2)CC1.
What is the InChIKey of methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?
The InChIKey is HIBZYLCNVLYDAR-CXQJBGSLSA-N. The full InChI is InChI=1S/C13H22FNO3/c1-17-13(16)10-2-4-12(5-3-10)18-9-15-7-6-11(14)8-15/h10-12H,2-9H2,1H3/t10?,11-,12?/m0/s1.
What are the key properties of methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate?
methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate has a molecular weight of 259.32 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 91213751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).