methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate

C14H18F5NO3 — CID 171746464

IUPACmethyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C14H18F5NO3/c1-23-10(21)9-7-13(15,16)8-20(9)11(22)12(14(17,18)19)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyFJWWGVSLDRUFGF-VIFPVBQESA-N
MW343.29 g/mol
LogP2.91
Rot. Bonds2

About methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate

methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 171746464) has the molecular formula C14H18F5NO3 and a molecular weight of 343.29 g/mol. Its IUPAC name is methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
PubChem CID171746464
Molecular FormulaC14H18F5NO3
Molecular Weight343.29 g/mol
Exact Mass343.12
IUPAC Namemethyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(F)(F)CN1C(=O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C14H18F5NO3/c1-23-10(21)9-7-13(15,16)8-20(9)11(22)12(14(17,18)19)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyFJWWGVSLDRUFGF-VIFPVBQESA-N
XLogP2.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate (CID 171746464) is methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(F)(F)CN1C(=O)C1(C(F)(F)F)CCCCC1.
What is the InChIKey of methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is FJWWGVSLDRUFGF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18F5NO3/c1-23-10(21)9-7-13(15,16)8-20(9)11(22)12(14(17,18)19)5-3-2-4-6-12/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 343.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4,4-difluoro-1-[1-(trifluoromethyl)cyclohexanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 171746464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).