1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C13H14F2N2O5S — CID 122074333

IUPAC1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H14F2N2O5S/c14-12(15)23(21,22)10-3-1-9(2-4-10)16-13(20)17-6-5-8(7-17)11(18)19/h1-4,8,12H,5-7H2,(H,16,20)(H,18,19)
InChIKeyLODJLJPVNAGOPB-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.62
Rot. Bonds4

About 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122074333) has the molecular formula C13H14F2N2O5S and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122074333
Molecular FormulaC13H14F2N2O5S
Molecular Weight348.33 g/mol
Exact Mass348.06
IUPAC Name1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1
InChIInChI=1S/C13H14F2N2O5S/c14-12(15)23(21,22)10-3-1-9(2-4-10)16-13(20)17-6-5-8(7-17)11(18)19/h1-4,8,12H,5-7H2,(H,16,20)(H,18,19)
InChIKeyLODJLJPVNAGOPB-UHFFFAOYSA-N
XLogP1.62
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(2,2-difluoroethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122086163
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
1-[[4-(3-methylbutanoylamino)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075376
1-[[3-(difluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078756
[1-[4-(difluoromethylsulfonyl)benzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767085
1-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl]pyrrolidine-3-carboxylic acid
CID 119354774
1-[(4-bromophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 43318514
(3S)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468803
(3R)-1-[(4-chloro-3-methylsulfonylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 129468802
1-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075851
1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122073677
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122085939

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122074333) is 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)Nc2ccc(S(=O)(=O)C(F)F)cc2)C1.
What is the InChIKey of 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LODJLJPVNAGOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O5S/c14-12(15)23(21,22)10-3-1-9(2-4-10)16-13(20)17-6-5-8(7-17)11(18)19/h1-4,8,12H,5-7H2,(H,16,20)(H,18,19).
What are the key properties of 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethylsulfonyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122074333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).