ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate

C16H21FN2O2 — CID 142629079

IUPACethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate
SMILESCCOC(=O)C12CNCC1(F)CCN2Cc1ccccc1
InChIInChI=1S/C16H21FN2O2/c1-2-21-14(20)16-12-18-11-15(16,17)8-9-19(16)10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3
InChIKeyAEPFZGPUGSGCIZ-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.51
Rot. Bonds4

About ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate

ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate (PubChem CID 142629079) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate
PubChem CID142629079
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nameethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate
SMILESCCOC(=O)C12CNCC1(F)CCN2Cc1ccccc1
InChIInChI=1S/C16H21FN2O2/c1-2-21-14(20)16-12-18-11-15(16,17)8-9-19(16)10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3
InChIKeyAEPFZGPUGSGCIZ-UHFFFAOYSA-N
XLogP1.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate with MolForge

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Related Compounds

1-Tert-butyl 6a-methyl 5-benzyl-octahydropyrrolo(3,4-b)pyrrole-1,6a-dicarboxylate
CID 146675699
Methyl 2-benzyl-2,5-diazabicyclo[2.2.1]heptane-1-carboxylate dihydrochloride
CID 170912315
methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
CID 11312695
(3R,7aR)-7a-{[(3-Fluoro-benzyl)-methyl-amino]-methyl}-3-trichloromethyl-tetrahydro-pyrrolo[1,2-c]oxazol-1-one
CID 58092774
(3R,7aR)-7a-[(3-fluoro-benzylamino)-methyl]-3-trichloromethyl-tetrahydro-pyrrolo[1,2-c]oxazol-1-one
CID 86649529
methyl (2S)-1-[(2S)-2-[[2-[(2S)-1-[(2,3-difluorophenyl)methyl]-5-oxopyrrolidin-2-yl]acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 176337646
5-O-ethyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134919942
5-O-ethyl 7-O-methyl 1-benzyl-5,7-dimethyl-2,3,6,7a-tetrahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134919943
dimethyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920121
5-O-ethyl 7-O-methyl 1-benzyl-2,3,5,6,7,7a-hexahydropyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920260
(2s,4s)-Ethyl 4-amino-1-benzylpyrrolidine-2-carboxylate
CID 155801751
ethyl (3aS,5aR,9aS)-2-benzyl-4-butyl-3-oxo-7-(trifluoromethyl)-5,5a-dihydro-1H-pyrrolo[3,4-i]isoindole-3a-carboxylate
CID 9981798

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate (CID 142629079) is ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate is CCOC(=O)C12CNCC1(F)CCN2Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is AEPFZGPUGSGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-2-21-14(20)16-12-18-11-15(16,17)8-9-19(16)10-13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3.
What are the key properties of ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate?
ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3a-fluoro-3,4,5,6-tetrahydro-2H-pyrrolo[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 142629079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).