(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H23N3O2 — CID 165175489

IUPAC(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C1CC1)N1C[C@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O2/c1-12(13-2-3-13)18-8-14-10-19(11-15(14)9-18)16-4-6-17(7-5-16)20(21)22/h4-7,12-15H,2-3,8-11H2,1H3/t12?,14-,15+
InChIKeyLXMUJWCRYKJEIF-LQDVMPOASA-N
MW301.39 g/mol
LogP2.76
Rot. Bonds4

About (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 165175489) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID165175489
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C1CC1)N1C[C@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1
InChIInChI=1S/C17H23N3O2/c1-12(13-2-3-13)18-8-14-10-19(11-15(14)9-18)16-4-6-17(7-5-16)20(21)22/h4-7,12-15H,2-3,8-11H2,1H3/t12?,14-,15+
InChIKeyLXMUJWCRYKJEIF-LQDVMPOASA-N
XLogP2.76
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 165175489) is (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C1CC1)N1C[C@H]2CN(c3ccc([N+](=O)[O-])cc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is LXMUJWCRYKJEIF-LQDVMPOASA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(13-2-3-13)18-8-14-10-19(11-15(14)9-18)16-4-6-17(7-5-16)20(21)22/h4-7,12-15H,2-3,8-11H2,1H3/t12?,14-,15+.
What are the key properties of (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 301.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(1-cyclopropylethyl)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 165175489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).