2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C19H34N2 — CID 166980897

IUPAC2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC=C(C)CCC1(CCC)CN(C2CC3CN(C)CC3C2)C1
InChIInChI=1S/C19H34N2/c1-5-7-19(8-6-15(2)3)13-21(14-19)18-9-16-11-20(4)12-17(16)10-18/h16-18H,2,5-14H2,1,3-4H3
InChIKeyLRYGWAPPSPCVBZ-UHFFFAOYSA-N
MW290.50 g/mol
LogP3.79
Rot. Bonds6

About 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 166980897) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID166980897
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESC=C(C)CCC1(CCC)CN(C2CC3CN(C)CC3C2)C1
InChIInChI=1S/C19H34N2/c1-5-7-19(8-6-15(2)3)13-21(14-19)18-9-16-11-20(4)12-17(16)10-18/h16-18H,2,5-14H2,1,3-4H3
InChIKeyLRYGWAPPSPCVBZ-UHFFFAOYSA-N
XLogP3.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
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 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 166980897) is 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is C=C(C)CCC1(CCC)CN(C2CC3CN(C)CC3C2)C1.
What is the InChIKey of 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is LRYGWAPPSPCVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-5-7-19(8-6-15(2)3)13-21(14-19)18-9-16-11-20(4)12-17(16)10-18/h16-18H,2,5-14H2,1,3-4H3.
What are the key properties of 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 290.50 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[3-(3-methylbut-3-enyl)-3-propylazetidin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 166980897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).