(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H23N3 — CID 114042499

IUPAC(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C15H23N3/c1-15(2,3)13-4-5-14(17-8-13)18-9-11-6-16-7-12(11)10-18/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3/t11-,12+
InChIKeyRCFOZHWXGJQEJS-TXEJJXNPSA-N
MW245.37 g/mol
LogP2.03
Rot. Bonds1

About (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 114042499) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID114042499
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1
InChIInChI=1S/C15H23N3/c1-15(2,3)13-4-5-14(17-8-13)18-9-11-6-16-7-12(11)10-18/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3/t11-,12+
InChIKeyRCFOZHWXGJQEJS-TXEJJXNPSA-N
XLogP2.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 114042499) is (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)(C)c1ccc(N2C[C@H]3CNC[C@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is RCFOZHWXGJQEJS-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H23N3/c1-15(2,3)13-4-5-14(17-8-13)18-9-11-6-16-7-12(11)10-18/h4-5,8,11-12,16H,6-7,9-10H2,1-3H3/t11-,12+.
What are the key properties of (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 245.37 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(5-tert-butyl-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 114042499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).