(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C19H23NO2 — CID 67280662

IUPAC(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCCOc1ccc2ccc(OC3C[C@H]4CNC[C@H]4C3)cc2c1
InChIInChI=1S/C19H23NO2/c1-2-21-17-5-3-13-4-6-18(8-14(13)7-17)22-19-9-15-11-20-12-16(15)10-19/h3-8,15-16,19-20H,2,9-12H2,1H3/t15-,16+,19?
InChIKeySHYIKMBKXHDZDF-MCPYQZEQSA-N
MW297.40 g/mol
LogP3.62
Rot. Bonds4

About (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 67280662) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID67280662
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESCCOc1ccc2ccc(OC3C[C@H]4CNC[C@H]4C3)cc2c1
InChIInChI=1S/C19H23NO2/c1-2-21-17-5-3-13-4-6-18(8-14(13)7-17)22-19-9-15-11-20-12-16(15)10-19/h3-8,15-16,19-20H,2,9-12H2,1H3/t15-,16+,19?
InChIKeySHYIKMBKXHDZDF-MCPYQZEQSA-N
XLogP3.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 67280662) is (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is CCOc1ccc2ccc(OC3C[C@H]4CNC[C@H]4C3)cc2c1.
What is the InChIKey of (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is SHYIKMBKXHDZDF-MCPYQZEQSA-N. The full InChI is InChI=1S/C19H23NO2/c1-2-21-17-5-3-13-4-6-18(8-14(13)7-17)22-19-9-15-11-20-12-16(15)10-19/h3-8,15-16,19-20H,2,9-12H2,1H3/t15-,16+,19?.
What are the key properties of (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
(3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 297.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-(7-ethoxynaphthalen-2-yl)oxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 67280662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).