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

C19H25F3N2O2 — CID 175771938

IUPACbenzyl (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
SMILESCC(C)(C(=O)OCc1ccccc1)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C19H25F3N2O2/c1-18(2,17(25)26-11-13-6-4-3-5-7-13)15(20)10-24-9-8-14-16(24)19(21,22)12-23-14/h3-7,14-16,23H,8-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyWTUPIPYFWMETTA-ARFHVFGLSA-N
MW370.42 g/mol
LogP2.78
Rot. Bonds6

About 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

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 (PubChem CID 175771938) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID175771938
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Namebenzyl (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
SMILESCC(C)(C(=O)OCc1ccccc1)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21
InChIInChI=1S/C19H25F3N2O2/c1-18(2,17(25)26-11-13-6-4-3-5-7-13)15(20)10-24-9-8-14-16(24)19(21,22)12-23-14/h3-7,14-16,23H,8-12H2,1-2H3/t14-,15+,16+/m0/s1
InChIKeyWTUPIPYFWMETTA-ARFHVFGLSA-N
XLogP2.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
benzyl 3-fluoro-2,2-dimethylbutanoate
CID 135382582
prop-2-enyl 3-[(3aS,6aR)-6,6-difluoro-2,3,3a,4,5,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-2,2-dimethylpropanoate
CID 163284040
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
benzyl (3S)-3-hydroxy-2,2-dimethyl-4-oxopentanoate
CID 135011617
benzyl 3-hydroxy-2,2-dimethyl-3-phenylpropanoate
CID 101128345
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
CID 106484436

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)OCc1ccccc1)[C@H](F)CN1CC[C@@H]2NCC(F)(F)[C@@H]21.
What is the InChIKey of 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?
The InChIKey is WTUPIPYFWMETTA-ARFHVFGLSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c1-18(2,17(25)26-11-13-6-4-3-5-7-13)15(20)10-24-9-8-14-16(24)19(21,22)12-23-14/h3-7,14-16,23H,8-12H2,1-2H3/t14-,15+,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 370.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175771938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).