(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C25H34N6O3 — CID 155802989

IUPAC(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)c1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCC4NNNC4C3)C[C@H]2C1
InChIInChI=1S/C25H34N6O3/c1-15(2)21-7-16(9-26)3-4-18(21)14-34-25(33)31-12-19-10-30(11-20(19)13-31)24(32)17-5-6-22-23(8-17)28-29-27-22/h3-4,7,15,17,19-20,22-23,27-29H,5-6,8,10-14H2,1-2H3/t17-,19+,20+,22?,23?/m1/s1
InChIKeyOUPYINAOCUGXPV-FIOFULKASA-N
MW466.59 g/mol
LogP1.86
Rot. Bonds4

About (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 155802989) has the molecular formula C25H34N6O3 and a molecular weight of 466.59 g/mol. Its IUPAC name is (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID155802989
Molecular FormulaC25H34N6O3
Molecular Weight466.59 g/mol
Exact Mass466.27
IUPAC Name(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)c1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCC4NNNC4C3)C[C@H]2C1
InChIInChI=1S/C25H34N6O3/c1-15(2)21-7-16(9-26)3-4-18(21)14-34-25(33)31-12-19-10-30(11-20(19)13-31)24(32)17-5-6-22-23(8-17)28-29-27-22/h3-4,7,15,17,19-20,22-23,27-29H,5-6,8,10-14H2,1-2H3/t17-,19+,20+,22?,23?/m1/s1
InChIKeyOUPYINAOCUGXPV-FIOFULKASA-N
XLogP1.86
TPSA109.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 155802989) is (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)c1cc(C#N)ccc1COC(=O)N1C[C@@H]2CN(C(=O)[C@@H]3CCC4NNNC4C3)C[C@H]2C1.
What is the InChIKey of (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is OUPYINAOCUGXPV-FIOFULKASA-N. The full InChI is InChI=1S/C25H34N6O3/c1-15(2)21-7-16(9-26)3-4-18(21)14-34-25(33)31-12-19-10-30(11-20(19)13-31)24(32)17-5-6-22-23(8-17)28-29-27-22/h3-4,7,15,17,19-20,22-23,27-29H,5-6,8,10-14H2,1-2H3/t17-,19+,20+,22?,23?/m1/s1.
What are the key properties of (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
(4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 466.59 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-propan-2-ylphenyl)methyl (3aS,6aS)-2-[(5R)-2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazole-5-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 155802989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).