(3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

C14H19N5O3 — CID 154067052

IUPAC(3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-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)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1
InChIInChI=1S/C14H19N5O3/c20-13(8-1-2-11-12(3-8)16-17-15-11)18-4-9-6-19(14(21)22)7-10(9)5-18/h8-10H,1-7H2,(H,21,22)(H,15,16,17)/t8-,9+,10+/m1/s1
InChIKeyGCVHZGBFFIFCCH-UTLUCORTSA-N
MW305.34 g/mol
LogP-0.02
Rot. Bonds1

About (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid

(3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (PubChem CID 154067052) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-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-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
PubChem CID154067052
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Name(3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-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)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1
InChIInChI=1S/C14H19N5O3/c20-13(8-1-2-11-12(3-8)16-17-15-11)18-4-9-6-19(14(21)22)7-10(9)5-18/h8-10H,1-7H2,(H,21,22)(H,15,16,17)/t8-,9+,10+/m1/s1
InChIKeyGCVHZGBFFIFCCH-UTLUCORTSA-N
XLogP-0.02
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-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-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid (CID 154067052) is (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-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-[(5R)-4,5,6,7-tetrahydro-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-[(5R)-4,5,6,7-tetrahydro-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)[C@@H]3CCc4n[nH]nc4C3)C[C@H]2C1.
What is the InChIKey of (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
The InChIKey is GCVHZGBFFIFCCH-UTLUCORTSA-N. The full InChI is InChI=1S/C14H19N5O3/c20-13(8-1-2-11-12(3-8)16-17-15-11)18-4-9-6-19(14(21)22)7-10(9)5-18/h8-10H,1-7H2,(H,21,22)(H,15,16,17)/t8-,9+,10+/m1/s1.
What are the key properties of (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid?
(3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid has a molecular weight of 305.34 g/mol, XLogP of -0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(5R)-4,5,6,7-tetrahydro-2H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 154067052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).