[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

C19H25NO2 — CID 71917443

IUPAC[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1ccc(C)c(C2CCCN2C(=O)C2CC3CCC2O3)c1
InChIInChI=1S/C19H25NO2/c1-12-5-6-13(2)15(10-12)17-4-3-9-20(17)19(21)16-11-14-7-8-18(16)22-14/h5-6,10,14,16-18H,3-4,7-9,11H2,1-2H3
InChIKeyDWYWUDHEPKFYFO-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.53
Rot. Bonds2

About [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone

[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 71917443) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID71917443
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCc1ccc(C)c(C2CCCN2C(=O)C2CC3CCC2O3)c1
InChIInChI=1S/C19H25NO2/c1-12-5-6-13(2)15(10-12)17-4-3-9-20(17)19(21)16-11-14-7-8-18(16)22-14/h5-6,10,14,16-18H,3-4,7-9,11H2,1-2H3
InChIKeyDWYWUDHEPKFYFO-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone (CID 71917443) is [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is Cc1ccc(C)c(C2CCCN2C(=O)C2CC3CCC2O3)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is DWYWUDHEPKFYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-12-5-6-13(2)15(10-12)17-4-3-9-20(17)19(21)16-11-14-7-8-18(16)22-14/h5-6,10,14,16-18H,3-4,7-9,11H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone?
[2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 299.41 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)pyrrolidin-1-yl]-(7-oxabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 71917443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).