2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C18H34N2 — CID 166559649

IUPAC2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)C1CN(C2CC3CN(C(C)(C)C)CC3C2)C1
InChIInChI=1S/C18H34N2/c1-17(2,3)15-11-19(12-15)16-7-13-9-20(18(4,5)6)10-14(13)8-16/h13-16H,7-12H2,1-6H3
InChIKeyCYRKMWHIEZMBOB-UHFFFAOYSA-N
MW278.48 g/mol
LogP3.47
Rot. Bonds1

About 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 166559649) has the molecular formula C18H34N2 and a molecular weight of 278.48 g/mol. Its IUPAC name is 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID166559649
Molecular FormulaC18H34N2
Molecular Weight278.48 g/mol
Exact Mass278.27
IUPAC Name2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)C1CN(C2CC3CN(C(C)(C)C)CC3C2)C1
InChIInChI=1S/C18H34N2/c1-17(2,3)15-11-19(12-15)16-7-13-9-20(18(4,5)6)10-14(13)8-16/h13-16H,7-12H2,1-6H3
InChIKeyCYRKMWHIEZMBOB-UHFFFAOYSA-N
XLogP3.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.48
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 166559649) is 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(C)(C)C1CN(C2CC3CN(C(C)(C)C)CC3C2)C1.
What is the InChIKey of 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is CYRKMWHIEZMBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2/c1-17(2,3)15-11-19(12-15)16-7-13-9-20(18(4,5)6)10-14(13)8-16/h13-16H,7-12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 278.48 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 166559649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).