1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol

C18H25NO3 — CID 91032876

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC1(O)C1CCCC1
InChIInChI=1S/C18H25NO3/c1-13(14-7-8-16-17(11-14)22-12-21-16)19-10-4-9-18(19,20)15-5-2-3-6-15/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3
InChIKeyNKHKNIMNJVPFJA-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.45
Rot. Bonds3

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol

1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol (PubChem CID 91032876) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol
PubChem CID91032876
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol
SMILESCC(c1ccc2c(c1)OCO2)N1CCCC1(O)C1CCCC1
InChIInChI=1S/C18H25NO3/c1-13(14-7-8-16-17(11-14)22-12-21-16)19-10-4-9-18(19,20)15-5-2-3-6-15/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3
InChIKeyNKHKNIMNJVPFJA-UHFFFAOYSA-N
XLogP3.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol (CID 91032876) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol is CC(c1ccc2c(c1)OCO2)N1CCCC1(O)C1CCCC1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol?
The InChIKey is NKHKNIMNJVPFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13(14-7-8-16-17(11-14)22-12-21-16)19-10-4-9-18(19,20)15-5-2-3-6-15/h7-8,11,13,15,20H,2-6,9-10,12H2,1H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol has a molecular weight of 303.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-2-cyclopentylpyrrolidin-2-ol is sourced from PubChem (CID 91032876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).