[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C22H21F2N5O4 — CID 118270302

IUPAC[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H21F2N5O4/c23-21(24)33-17-4-1-13(2-5-17)12-32-22(31)29-10-15-8-28(9-16(15)11-29)20(30)14-3-6-18-19(7-14)26-27-25-18/h1-7,15-16,21H,8-12H2,(H,25,26,27)/t15-,16-/m0/s1
InChIKeyBANABPGCERRWAX-HOTGVXAUSA-N
MW457.44 g/mol
LogP2.90
Rot. Bonds5

About [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 118270302) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID118270302
Molecular FormulaC22H21F2N5O4
Molecular Weight457.44 g/mol
Exact Mass457.16
IUPAC Name[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESO=C(OCc1ccc(OC(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1
InChIInChI=1S/C22H21F2N5O4/c23-21(24)33-17-4-1-13(2-5-17)12-32-22(31)29-10-15-8-28(9-16(15)11-29)20(30)14-3-6-18-19(7-14)26-27-25-18/h1-7,15-16,21H,8-12H2,(H,25,26,27)/t15-,16-/m0/s1
InChIKeyBANABPGCERRWAX-HOTGVXAUSA-N
XLogP2.90
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

[4-(difluoromethoxy)-3-fluorophenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270568
[4-(trifluoromethoxy)phenyl]methyl (3aS,7aS)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 118270218
[3-fluoro-5-(trifluoromethyl)phenyl]methyl (3aR,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 118270262
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepine-6-carboxylate
CID 139458673
[4-(trifluoromethoxy)phenyl]methyl (3aS,6aS)-2-(6-oxo-1H-pyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86299027
(3,5-dichlorophenyl)methyl (3aR,6aS)-2-(4-hydroxybenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 86298903
(4-cyanophenyl)methyl (6aS)-5-(2H-benzotriazole-5-carbonyl)-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270754
(3,4,5-trifluorophenyl)methyl 4-[4-(2H-benzotriazole-5-carbonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 66600943
1-[(3aR,7aR)-2-(2H-benzotriazole-5-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-[4-(trifluoromethoxy)phenoxy]ethanone
CID 118270908
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 144594841
[1-(3-chlorophenyl)cyclopropyl] 2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 123986415
1-[(3aR,6aR)-5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(4-pyridin-4-ylphenyl)propan-1-one
CID 118271198

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 118270302) is [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is O=C(OCc1ccc(OC(F)F)cc1)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3)C[C@H]2C1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is BANABPGCERRWAX-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c23-21(24)33-17-4-1-13(2-5-17)12-32-22(31)29-10-15-8-28(9-16(15)11-29)20(30)14-3-6-18-19(7-14)26-27-25-18/h1-7,15-16,21H,8-12H2,(H,25,26,27)/t15-,16-/m0/s1.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl (3aS,6aS)-2-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 118270302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).