3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid

C9H15FN2O5S — CID 118073725

IUPAC3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1F
InChIInChI=1S/C9H15FN2O5S/c1-18(16,17)3-2-8(13)11-7-5-12(9(14)15)4-6(7)10/h6-7H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyABMUDQISBIWVJJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP-0.76
Rot. Bonds4

About 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid

3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid (PubChem CID 118073725) has the molecular formula C9H15FN2O5S and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
PubChem CID118073725
Molecular FormulaC9H15FN2O5S
Molecular Weight282.29 g/mol
Exact Mass282.07
IUPAC Name3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1F
InChIInChI=1S/C9H15FN2O5S/c1-18(16,17)3-2-8(13)11-7-5-12(9(14)15)4-6(7)10/h6-7H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyABMUDQISBIWVJJ-UHFFFAOYSA-N
XLogP-0.76
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((3R,4R)-4-fluoropyrrolidin-3-yl)-3-(methylsulfonyl)propanamide
CID 118073579
N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 118073581
Tert-butyl 3,3-difluoro-4-{[3-(methylsulfonyl)propanoyl]amino}pyrrolidine-1-carboxylate
CID 118073705
N-(4,4-difluoropyrrolidin-3-yl)-3-(methylsulfonyl)propanamide hydrochloride
CID 118073717
N-(4,4-difluoropyrrolidin-3-yl)-3-methylsulfonylpropanamide
CID 118073718
3,3-Difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118095390
N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
CID 118102575
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-3-methanesulfonylpropanamide
CID 123845326
N-[(3R)-4-fluoropyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 135128777
Tert-butyl (3R,4R)-3-fluoro-4-(3-(methylsulfonyl)propanamido)pyrrolidine-1-carboxylate
CID 162342954
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-3-methylsulfinylpropanamide
CID 172202435
N-[(3R)-4,4-difluoropyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 125501464

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid (CID 118073725) is 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid is CS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1F.
What is the InChIKey of 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is ABMUDQISBIWVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FN2O5S/c1-18(16,17)3-2-8(13)11-7-5-12(9(14)15)4-6(7)10/h6-7H,2-5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of -0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118073725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).