tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate

C13H22F2N2O5S — CID 118073705

IUPACtert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CCS(C)(=O)=O)C(F)(F)C1
InChIInChI=1S/C13H22F2N2O5S/c1-12(2,3)22-11(19)17-7-9(13(14,15)8-17)16-10(18)5-6-23(4,20)21/h9H,5-8H2,1-4H3,(H,16,18)
InChIKeyBIRSBCSKEWKBKM-UHFFFAOYSA-N
MW356.39 g/mol
LogP0.79
Rot. Bonds4

About tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate

tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate (PubChem CID 118073705) has the molecular formula C13H22F2N2O5S and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
PubChem CID118073705
Molecular FormulaC13H22F2N2O5S
Molecular Weight356.39 g/mol
Exact Mass356.12
IUPAC Nametert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NC(=O)CCS(C)(=O)=O)C(F)(F)C1
InChIInChI=1S/C13H22F2N2O5S/c1-12(2,3)22-11(19)17-7-9(13(14,15)8-17)16-10(18)5-6-23(4,20)21/h9H,5-8H2,1-4H3,(H,16,18)
InChIKeyBIRSBCSKEWKBKM-UHFFFAOYSA-N
XLogP0.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

rac-tert-butyl (3R,4R)-3-amino-4-methanesulfonylpyrrolidine-1-carboxylate
CID 146049188
tert-butyl (4R)-4-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazolidine-3-carboxylate
CID 59316833
4-[(2,2,2-Trifluoro-acetylamino)-methyl]-thiazolidine-3-carboxylic acid tert-butyl ester
CID 72254566
N-(4,4-difluoropyrrolidin-3-yl)-3-methylsulfonylpropanamide
CID 118073718
3-Fluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118073725
3,3-Difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylic acid
CID 118095390
N-(4,4-difluoropyrrolidin-3-yl)-3-ethylsulfonylpropanamide
CID 118102575
tert-butyl N-[(2R)-4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130236600
tert-butyl N-[4-methylsulfonyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]carbamate
CID 130294567
Tert-butyl (3R,4R)-3-fluoro-4-(3-(methylsulfonyl)propanamido)pyrrolidine-1-carboxylate
CID 162342954
tert-butyl (4R)-4-(ethylsulfonylamino)-3,3-difluoropyrrolidine-1-carboxylate
CID 171651319
tert-butyl (4S)-4-(2,2,2-trifluoroethylcarbamoyl)-1,3-thiazolidine-3-carboxylate
CID 53566984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate (CID 118073705) is tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NC(=O)CCS(C)(=O)=O)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
The InChIKey is BIRSBCSKEWKBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O5S/c1-12(2,3)22-11(19)17-7-9(13(14,15)8-17)16-10(18)5-6-23(4,20)21/h9H,5-8H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-(3-methylsulfonylpropanoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 118073705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).