tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

C14H23F2N3O5S — CID 163283898

IUPACtert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2CC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H23F2N3O5S/c1-13(2,3)24-12(21)19-8-14(15,16)11-9(19)5-6-18(11)7-10(20)17-25(4,22)23/h9,11H,5-8H2,1-4H3,(H,17,20)/t9-,11+/m0/s1
InChIKeyXSCPGFBIVAGRCS-GXSJLCMTSA-N
MW383.42 g/mol
LogP0.39
Rot. Bonds3

About tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate

tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (PubChem CID 163283898) has the molecular formula C14H23F2N3O5S and a molecular weight of 383.42 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
PubChem CID163283898
Molecular FormulaC14H23F2N3O5S
Molecular Weight383.42 g/mol
Exact Mass383.13
IUPAC Nametert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2CC(=O)NS(C)(=O)=O
InChIInChI=1S/C14H23F2N3O5S/c1-13(2,3)24-12(21)19-8-14(15,16)11-9(19)5-6-18(11)7-10(20)17-25(4,22)23/h9,11H,5-8H2,1-4H3,(H,17,20)/t9-,11+/m0/s1
InChIKeyXSCPGFBIVAGRCS-GXSJLCMTSA-N
XLogP0.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

tert-butyl (3aS,6aR)-6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-prop-2-enoxybutyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771715
tert-butyl (3aS,6aR)-6,6-difluoro-1-[(2S)-2-fluoro-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate
CID 175771722
tert-butyl (2R)-2-(methanesulfonamidomethyl)pyrrolidine-1-carboxylate
CID 134993115
tert-butyl (1S,5R)-4,4-difluoro-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 97290179
tert-butyl (2R,4R)-3,3-difluoro-2-(hydroxymethyl)-4-(methanesulfonamido)pyrrolidine-1-carboxylate
CID 171548078
tert-butyl 2-[2-(methanesulfonamido)ethyl]piperidine-1-carboxylate
CID 65142558
tert-butyl 6,6-difluoro-1-[2-hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771918
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate (CID 163283898) is tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2CC(=O)NS(C)(=O)=O.
What is the InChIKey of tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XSCPGFBIVAGRCS-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H23F2N3O5S/c1-13(2,3)24-12(21)19-8-14(15,16)11-9(19)5-6-18(11)7-10(20)17-25(4,22)23/h9,11H,5-8H2,1-4H3,(H,17,20)/t9-,11+/m0/s1.
What are the key properties of tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate?
tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate has a molecular weight of 383.42 g/mol, XLogP of 0.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-6,6-difluoro-1-[2-(methanesulfonamido)-2-oxoethyl]-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 163283898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).