5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C19H36N2 — CID 66209937

IUPAC5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1CCCC(N2CC3CNCC3C2(C)C)CC1
InChIInChI=1S/C19H36N2/c1-18(2,3)15-7-6-8-16(10-9-15)21-13-14-11-20-12-17(14)19(21,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyMXUWWTLLLPWAOO-UHFFFAOYSA-N
MW292.51 g/mol
LogP3.91
Rot. Bonds1

About 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole

5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 66209937) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID66209937
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC Name5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1CCCC(N2CC3CNCC3C2(C)C)CC1
InChIInChI=1S/C19H36N2/c1-18(2,3)15-7-6-8-16(10-9-15)21-13-14-11-20-12-17(14)19(21,4)5/h14-17,20H,6-13H2,1-5H3
InChIKeyMXUWWTLLLPWAOO-UHFFFAOYSA-N
XLogP3.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 66209937) is 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)C1CCCC(N2CC3CNCC3C2(C)C)CC1.
What is the InChIKey of 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is MXUWWTLLLPWAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2/c1-18(2,3)15-7-6-8-16(10-9-15)21-13-14-11-20-12-17(14)19(21,4)5/h14-17,20H,6-13H2,1-5H3.
What are the key properties of 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 292.51 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylcycloheptyl)-4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66209937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).