2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone

C22H29NO2 — CID 3434638

IUPAC2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1CCCC1
InChIInChI=1S/C22H29NO2/c24-21(23-7-1-2-8-23)15-25-20-5-3-19(4-6-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-6,16-18H,1-2,7-15H2
InChIKeyJTEHJYTYCPNQHA-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.16
Rot. Bonds4

About 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 3434638) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID3434638
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Name2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1CCCC1
InChIInChI=1S/C22H29NO2/c24-21(23-7-1-2-8-23)15-25-20-5-3-19(4-6-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-6,16-18H,1-2,7-15H2
InChIKeyJTEHJYTYCPNQHA-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 3434638) is 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)N1CCCC1.
What is the InChIKey of 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is JTEHJYTYCPNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c24-21(23-7-1-2-8-23)15-25-20-5-3-19(4-6-20)22-12-16-9-17(13-22)11-18(10-16)14-22/h3-6,16-18H,1-2,7-15H2.
What are the key properties of 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 339.48 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 3434638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).