methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate

C16H19ClF2O4S — CID 67189628

IUPACmethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
SMILESCOC(=O)C(C[C@H]1CCC(F)(F)C1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H19ClF2O4S/c1-23-15(20)12(7-10-5-6-16(18,19)9-10)11-3-4-14(13(17)8-11)24(2,21)22/h3-4,8,10,12H,5-7,9H2,1-2H3/t10-,12?/m1/s1
InChIKeyIFFNFZUVNQHJAZ-RWANSRKNSA-N
MW380.84 g/mol
LogP3.83
Rot. Bonds5

About methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate

methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate (PubChem CID 67189628) has the molecular formula C16H19ClF2O4S and a molecular weight of 380.84 g/mol. Its IUPAC name is methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
PubChem CID67189628
Molecular FormulaC16H19ClF2O4S
Molecular Weight380.84 g/mol
Exact Mass380.07
IUPAC Namemethyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate
SMILESCOC(=O)C(C[C@H]1CCC(F)(F)C1)c1ccc(S(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C16H19ClF2O4S/c1-23-15(20)12(7-10-5-6-16(18,19)9-10)11-3-4-14(13(17)8-11)24(2,21)22/h3-4,8,10,12H,5-7,9H2,1-2H3/t10-,12?/m1/s1
InChIKeyIFFNFZUVNQHJAZ-RWANSRKNSA-N
XLogP3.83
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-methylsulfonylphenyl)-3-(3,3-difluorocyclopentyl)-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]propanamide
CID 74346209
methyl 3-cycloheptyl-2-(3,4-dichlorophenyl)propanoate
CID 46221151
sodium;2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoic acid;hydride
CID 173032720
methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
CID 67188953
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-oxocyclobutyl)propanoic acid
CID 67191351
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-(3-hydroxycyclopentyl)propanoic acid
CID 67488022
1-[(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-1-[[2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanoyl]-(methylcarbamoyl)amino]-3-methylurea
CID 67486721
(2R)-N-[5-(2-amino-1-hydroxy-2-oxoethyl)pyrazin-2-yl]-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentylpropanamide
CID 10322924
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-pyrimidin-2-ylpropanamide
CID 22315196
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1-hydroxy-2-methylpropyl)pyrazin-2-yl]propanamide
CID 10345068
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-(5-methyl-2-pyridinyl)propanamide
CID 23394564
1-(4-chloro-3-fluorophenyl)-2-(3,3-difluorocyclopentyl)ethanamine
CID 114225791

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate?
The IUPAC name of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate (CID 67189628) is methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate.
What is the SMILES notation for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate?
The canonical SMILES for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate is COC(=O)C(C[C@H]1CCC(F)(F)C1)c1ccc(S(C)(=O)=O)c(Cl)c1.
What is the InChIKey of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate?
The InChIKey is IFFNFZUVNQHJAZ-RWANSRKNSA-N. The full InChI is InChI=1S/C16H19ClF2O4S/c1-23-15(20)12(7-10-5-6-16(18,19)9-10)11-3-4-14(13(17)8-11)24(2,21)22/h3-4,8,10,12H,5-7,9H2,1-2H3/t10-,12?/m1/s1.
What are the key properties of methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate?
methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate has a molecular weight of 380.84 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chloro-4-methylsulfonylphenyl)-3-[(1R)-3,3-difluorocyclopentyl]propanoate is sourced from PubChem (CID 67189628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).