benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

C21H23FN2O3 — CID 77379431

IUPACbenzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2NCC(OCc3ccc(F)cc3)C21
InChIInChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2
InChIKeyXOXFGRCYAJKPQI-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.09
Rot. Bonds5

About benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate

benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (PubChem CID 77379431) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
PubChem CID77379431
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Namebenzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC2NCC(OCc3ccc(F)cc3)C21
InChIInChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2
InChIKeyXOXFGRCYAJKPQI-UHFFFAOYSA-N
XLogP3.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-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

(6R,7S,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 44456522
tert-butyl (3aR,4R,6aS)-4-[[[(2R,3R,4S,5R)-4-fluoro-3-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134865130
(6R,7S,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 155930337
(6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluorophenyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 168331729
Benzyl 2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 23089603
Benzyl 4-fluoro-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 23089613
tert-butyl (3aR,6S,6aS)-1-[(2S)-2-cyclohexyl-2-[[(2R)-3-fluoro-2-(methylamino)propanoyl]amino]acetyl]-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 49819204
(2R)-N-[(1S)-2-[(3aR,6S,6aS)-6-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]-3-fluoro-2-(methylamino)propanamide
CID 49819205
tert-butyl (3aR,6S,6aS)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 49819338
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 49819339
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-[(4-fluorophenyl)methoxy]-4-(3-methylbutanoyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 49819468
(2S)-N-[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-[(4-fluorophenyl)methoxy]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 49819469

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The IUPAC name of benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate (CID 77379431) is benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate.
What is the SMILES notation for benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The canonical SMILES for benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is O=C(OCc1ccccc1)N1CCC2NCC(OCc3ccc(F)cc3)C21.
What is the InChIKey of benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
The InChIKey is XOXFGRCYAJKPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-17-8-6-16(7-9-17)13-26-19-12-23-18-10-11-24(20(18)19)21(25)27-14-15-4-2-1-3-5-15/h1-9,18-20,23H,10-14H2.
What are the key properties of benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate?
benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate has a molecular weight of 370.42 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(4-fluorophenyl)methoxy]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate is sourced from PubChem (CID 77379431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).