(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C13H14F3NO5S — CID 122103777

IUPAC(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C13H14F3NO5S/c1-7-5-17(6-9(7)12(18)19)23(20,21)8-2-3-11(10(14)4-8)22-13(15)16/h2-4,7,9,13H,5-6H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyOZHQYHVEMXQMOZ-VXNVDRBHSA-N
MW353.32 g/mol
LogP1.77
Rot. Bonds5

About (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103777) has the molecular formula C13H14F3NO5S and a molecular weight of 353.32 g/mol. Its IUPAC name is (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103777
Molecular FormulaC13H14F3NO5S
Molecular Weight353.32 g/mol
Exact Mass353.05
IUPAC Name(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C13H14F3NO5S/c1-7-5-17(6-9(7)12(18)19)23(20,21)8-2-3-11(10(14)4-8)22-13(15)16/h2-4,7,9,13H,5-6H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyOZHQYHVEMXQMOZ-VXNVDRBHSA-N
XLogP1.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(3-acetamido-4-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103977
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonylpiperidin-3-amine
CID 120874368
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-1,4-diazepane
CID 120999337
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082
(3S,4S)-4-methyl-1-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122104095
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
4-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluoroaniline
CID 82844575

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103777) is (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)c2ccc(OC(F)F)c(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is OZHQYHVEMXQMOZ-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H14F3NO5S/c1-7-5-17(6-9(7)12(18)19)23(20,21)8-2-3-11(10(14)4-8)22-13(15)16/h2-4,7,9,13H,5-6H2,1H3,(H,18,19)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[4-(difluoromethoxy)-3-fluorophenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).