methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate

C13H20F3NO5S — CID 136532512

IUPACmethyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO5S/c1-22-11(18)9-4-2-3-5-10(9)23(20,21)17-7-6-12(19,8-17)13(14,15)16/h9-10,19H,2-8H2,1H3
InChIKeyFZDVRGPCFDXBGR-UHFFFAOYSA-N
MW359.37 g/mol
LogP1.05
Rot. Bonds3

About methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate

methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate (PubChem CID 136532512) has the molecular formula C13H20F3NO5S and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate
PubChem CID136532512
Molecular FormulaC13H20F3NO5S
Molecular Weight359.37 g/mol
Exact Mass359.10
IUPAC Namemethyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1
InChIInChI=1S/C13H20F3NO5S/c1-22-11(18)9-4-2-3-5-10(9)23(20,21)17-7-6-12(19,8-17)13(14,15)16/h9-10,19H,2-8H2,1H3
InChIKeyFZDVRGPCFDXBGR-UHFFFAOYSA-N
XLogP1.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3-hydroxy-3-methylazetidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 107215602
methyl 2-(4-amino-3,3-dimethylpiperidin-1-yl)sulfonylcyclohexane-1-carboxylate;hydrochloride
CID 120876999
methyl 2-(3-aminopyrrolidin-1-yl)sulfonylcyclohexane-1-carboxylate
CID 120874816
methyl 2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 103342459
methyl 2-(3-propan-2-ylpyrrolidin-1-yl)sulfonylcyclopentane-1-carboxylate
CID 103343391
methyl 2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylcyclopentane-1-carboxylate
CID 106835677
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylsulfonyl)cyclopentane-1-carboxylate
CID 103342136
methyl 2-(3,3-dimethylmorpholin-4-yl)sulfonylcyclopentane-1-carboxylate
CID 103342782
trans-methyl (1R,2S)-2-chlorosulfonylcyclopentane-1-carboxylate
CID 98115809
methyl 2-chlorosulfonylcyclopentane-1-carboxylate
CID 83853182
methyl 2-(propan-2-ylsulfamoyl)cyclopentane-1-carboxylate
CID 103342116

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate (CID 136532512) is methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1.
What is the InChIKey of methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate?
The InChIKey is FZDVRGPCFDXBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO5S/c1-22-11(18)9-4-2-3-5-10(9)23(20,21)17-7-6-12(19,8-17)13(14,15)16/h9-10,19H,2-8H2,1H3.
What are the key properties of methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate?
methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate has a molecular weight of 359.37 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 136532512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).