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

C24H33F3N2O4 — CID 175771722

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2C[C@@H](F)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H33F3N2O4/c1-22(2,3)33-21(31)29-15-24(26,27)19-17(29)11-12-28(19)13-18(25)23(4,5)20(30)32-14-16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyWBEJXJIEIWKLIU-IPMKNSEASA-N
MW470.53 g/mol
LogP4.42
Rot. Bonds6

About 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

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 (PubChem CID 175771722) has the molecular formula C24H33F3N2O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175771722
Molecular FormulaC24H33F3N2O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2C[C@@H](F)C(C)(C)C(=O)OCc1ccccc1
InChIInChI=1S/C24H33F3N2O4/c1-22(2,3)33-21(31)29-15-24(26,27)19-17(29)11-12-28(19)13-18(25)23(4,5)20(30)32-14-16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyWBEJXJIEIWKLIU-IPMKNSEASA-N
XLogP4.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

benzyl (3S)-4-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3-fluoro-2,2-dimethylbutanoate
CID 175771938
tert-butyl 6,6-difluoro-1-(2-hydroxy-3,3-dimethyl-4-oxo-4-phenylmethoxybutyl)-3,3a,5,6a-tetrahydropyrrolo[3,2-c][1,2]oxazole-4-carboxylate
CID 175771914
1-O-benzyl 5-O-tert-butyl (3aR,6aR)-3,3-difluoro-3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-1,5-dicarboxylate
CID 163283934
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
6-O-benzyl 2-O-tert-butyl (1S,5R)-9-methyl-2,6-diazabicyclo[3.2.2]nonane-2,6-dicarboxylate
CID 142494581
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
benzyl (3aS,7aR)-3,3-difluoro-5-[3-[(4-methoxyphenyl)methoxy]-2,2-dimethyl-3-oxopropyl]-2,3a,4,6,7,7a-hexahydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 163284332
1-O-benzyl 4-O-tert-butyl (3aS,6aS)-5-hydroxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4-dicarboxylate
CID 57332592
4-O-benzyl 1-O-tert-butyl 6-O-methyl (3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-1,4,6-tricarboxylate
CID 67476394
1-O-benzyl 1-O'-tert-butyl (3aR,7aR)-spiro[3a,4,5,6,7,7a-hexahydro-2H-indole-3,3'-piperidine]-1,1'-dicarboxylate
CID 71305291
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-O-benzyl 1-O-tert-butyl (2S,4R)-4-ethyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126653832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(F)(F)[C@H]2[C@@H]1CCN2C[C@@H](F)C(C)(C)C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is WBEJXJIEIWKLIU-IPMKNSEASA-N. The full InChI is InChI=1S/C24H33F3N2O4/c1-22(2,3)33-21(31)29-15-24(26,27)19-17(29)11-12-28(19)13-18(25)23(4,5)20(30)32-14-16-9-7-6-8-10-16/h6-10,17-19H,11-15H2,1-5H3/t17-,18+,19+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175771722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).