(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C14H14FN5O3 — CID 151911610

IUPAC(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3F)C[C@H]2C1
InChIInChI=1S/C14H14FN5O3/c15-11-9(1-2-10-12(11)17-18-16-10)13(21)19-3-7-5-20(14(22)23)6-8(7)4-19/h1-2,7-8H,3-6H2,(H,22,23)(H,16,17,18)/t7-,8-/m0/s1
InChIKeySUWSLWUXYUEBGR-YUMQZZPRSA-N
MW319.30 g/mol
LogP0.78
Rot. Bonds1

About (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 151911610) has the molecular formula C14H14FN5O3 and a molecular weight of 319.30 g/mol. Its IUPAC name is (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID151911610
Molecular FormulaC14H14FN5O3
Molecular Weight319.30 g/mol
Exact Mass319.11
IUPAC Name(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3F)C[C@H]2C1
InChIInChI=1S/C14H14FN5O3/c15-11-9(1-2-10-12(11)17-18-16-10)13(21)19-3-7-5-20(14(22)23)6-8(7)4-19/h1-2,7-8H,3-6H2,(H,22,23)(H,16,17,18)/t7-,8-/m0/s1
InChIKeySUWSLWUXYUEBGR-YUMQZZPRSA-N
XLogP0.78
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-(2H-triazolo[4,5-b]pyridin-5-yl)methanone
CID 139458342
(3aS,6aR)-5-(4-fluorophenyl)sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylic acid
CID 126506453
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(2,3,4-trifluorophenyl)methanone
CID 79749496
(3,4-dihydroxypyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 106671138
(1S,5R)-6-(2H-benzotriazole-5-carbonylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 90435522
(E)-1-[5-(2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-(2-fluoro-4-methylphenyl)prop-2-en-1-one
CID 144594838
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2,3,4-trifluorophenyl)methanone
CID 102680084
[3-(azepan-1-yl)piperidin-1-yl]-(2H-benzotriazol-4-yl)methanone
CID 119034600
4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176323
(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
[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
(3aR,6aS)-2-(4-sulfamoylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 141411999

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 151911610) is (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is O=C(O)N1C[C@@H]2CN(C(=O)c3ccc4n[nH]nc4c3F)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is SUWSLWUXYUEBGR-YUMQZZPRSA-N. The full InChI is InChI=1S/C14H14FN5O3/c15-11-9(1-2-10-12(11)17-18-16-10)13(21)19-3-7-5-20(14(22)23)6-8(7)4-19/h1-2,7-8H,3-6H2,(H,22,23)(H,16,17,18)/t7-,8-/m0/s1.
What are the key properties of (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
(3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 319.30 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-(4-fluoro-2H-benzotriazole-5-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 151911610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).