3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C17H30N2 — CID 102894762

IUPAC3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCC(C)(C)C1=CCN(CC2NCC3CCCC32)CC1
InChIInChI=1S/C17H30N2/c1-17(2,3)14-7-9-19(10-8-14)12-16-15-6-4-5-13(15)11-18-16/h7,13,15-16,18H,4-6,8-12H2,1-3H3
InChIKeyNTGSLBBZLKSWRW-UHFFFAOYSA-N
MW262.44 g/mol
LogP3.05
Rot. Bonds2

About 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894762) has the molecular formula C17H30N2 and a molecular weight of 262.44 g/mol. Its IUPAC name is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894762
Molecular FormulaC17H30N2
Molecular Weight262.44 g/mol
Exact Mass262.24
IUPAC Name3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCC(C)(C)C1=CCN(CC2NCC3CCCC32)CC1
InChIInChI=1S/C17H30N2/c1-17(2,3)14-7-9-19(10-8-14)12-16-15-6-4-5-13(15)11-18-16/h7,13,15-16,18H,4-6,8-12H2,1-3H3
InChIKeyNTGSLBBZLKSWRW-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894762) is 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is CC(C)(C)C1=CCN(CC2NCC3CCCC32)CC1.
What is the InChIKey of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is NTGSLBBZLKSWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2/c1-17(2,3)14-7-9-19(10-8-14)12-16-15-6-4-5-13(15)11-18-16/h7,13,15-16,18H,4-6,8-12H2,1-3H3.
What are the key properties of 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 262.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).