3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid

C9H14F2N2O5S — CID 118095390

IUPAC3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O5S/c1-19(17,18)3-2-7(14)12-6-4-13(8(15)16)5-9(6,10)11/h6H,2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyNMYPWUWRTZWOCR-UHFFFAOYSA-N
MW300.28 g/mol
LogP-0.47
Rot. Bonds4

About 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid

3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid (PubChem CID 118095390) has the molecular formula C9H14F2N2O5S and a molecular weight of 300.28 g/mol. Its IUPAC name is 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
PubChem CID118095390
Molecular FormulaC9H14F2N2O5S
Molecular Weight300.28 g/mol
Exact Mass300.06
IUPAC Name3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O5S/c1-19(17,18)3-2-7(14)12-6-4-13(8(15)16)5-9(6,10)11/h6H,2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyNMYPWUWRTZWOCR-UHFFFAOYSA-N
XLogP-0.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 70485424
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-Fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118073725
N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
CID 118102575
N-[(3R,4R)-4-fluoropyrrolidin-3-yl]-3-methanesulfonylpropanamide
CID 123845326
tert-butyl-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236589
Tert-butyl-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamic acid
CID 130236598
N-[(3R)-4-fluoropyrrolidin-3-yl]-3-methylsulfonylpropanamide
CID 135128777

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid (CID 118095390) is 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid is CS(=O)(=O)CCC(=O)NC1CN(C(=O)O)CC1(F)F.
What is the InChIKey of 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is NMYPWUWRTZWOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O5S/c1-19(17,18)3-2-7(14)12-6-4-13(8(15)16)5-9(6,10)11/h6H,2-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid?
3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118095390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).