[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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

C23H30ClN5O3 — CID 155802887

IUPAC[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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
SMILESO=C(OC1(c2cccc(Cl)c2)CC1)N1C[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2C1
InChIInChI=1S/C23H30ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-3,9,14-16,19-20,25-27H,4-8,10-13H2/t14?,15-,16+,19?,20?
InChIKeyOEZNQJYBWKRALQ-SEZDCWQMSA-N
MW459.98 g/mol
LogP2.01
Rot. Bonds3

About [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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

[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 155802887) has the molecular formula C23H30ClN5O3 and a molecular weight of 459.98 g/mol. Its IUPAC name is [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 CID155802887
Molecular FormulaC23H30ClN5O3
Molecular Weight459.98 g/mol
Exact Mass459.20
IUPAC Name[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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
SMILESO=C(OC1(c2cccc(Cl)c2)CC1)N1C[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2C1
InChIInChI=1S/C23H30ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-3,9,14-16,19-20,25-27H,4-8,10-13H2/t14?,15-,16+,19?,20?
InChIKeyOEZNQJYBWKRALQ-SEZDCWQMSA-N
XLogP2.01
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 155802887) is [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 O=C(OC1(c2cccc(Cl)c2)CC1)N1C[C@@H]2CN(C(=O)C3CCC4NNNC4C3)C[C@@H]2C1.
What is the InChIKey of [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 OEZNQJYBWKRALQ-SEZDCWQMSA-N. The full InChI is InChI=1S/C23H30ClN5O3/c24-18-3-1-2-17(9-18)23(6-7-23)32-22(31)29-12-15-10-28(11-16(15)13-29)21(30)14-4-5-19-20(8-14)26-27-25-19/h1-3,9,14-16,19-20,25-27H,4-8,10-13H2/t14?,15-,16+,19?,20?.
What are the key properties of [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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?
[1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 459.98 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)cyclopropyl] (3aR,6aS)-2-(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 155802887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).