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

C14H26N2 — CID 118534895

IUPAC(3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C14H26N2/c1-15-8-13-10-16(11-14(13)9-15)7-12-5-3-2-4-6-12/h12-14H,2-11H2,1H3/t13-,14+
InChIKeyQMFPYABVUNXCHB-OKILXGFUSA-N
MW222.38 g/mol
LogP2.06
Rot. Bonds2

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

(3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118534895) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118534895
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name(3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2C1
InChIInChI=1S/C14H26N2/c1-15-8-13-10-16(11-14(13)9-15)7-12-5-3-2-4-6-12/h12-14H,2-11H2,1H3/t13-,14+
InChIKeyQMFPYABVUNXCHB-OKILXGFUSA-N
XLogP2.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118534895) is (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CC3CCCCC3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is QMFPYABVUNXCHB-OKILXGFUSA-N. The full InChI is InChI=1S/C14H26N2/c1-15-8-13-10-16(11-14(13)9-15)7-12-5-3-2-4-6-12/h12-14H,2-11H2,1H3/t13-,14+.
What are the key properties of (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 222.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(cyclohexylmethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118534895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).