2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone

C21H26N2O3 — CID 96542689

IUPAC2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@H](Oc2cccnc2)C1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)18-8-4-5-9-19(18)25-15-20(24)23-12-10-17(14-23)26-16-7-6-11-22-13-16/h4-9,11,13,17H,10,12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyRHQHATKWWFGMCU-KRWDZBQOSA-N
MW354.45 g/mol
LogP3.44
Rot. Bonds5

About 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone

2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone (PubChem CID 96542689) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
PubChem CID96542689
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@H](Oc2cccnc2)C1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)18-8-4-5-9-19(18)25-15-20(24)23-12-10-17(14-23)26-16-7-6-11-22-13-16/h4-9,11,13,17H,10,12,14-15H2,1-3H3/t17-/m0/s1
InChIKeyRHQHATKWWFGMCU-KRWDZBQOSA-N
XLogP3.44
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
1-(3-pyridin-3-yloxypyrrolidin-1-yl)ethanone
CID 59581393
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-pyridin-3-yloxy-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 122255663
(3S)-N-pyridin-2-yl-3-pyridin-3-yloxypyrrolidine-1-carboxamide
CID 97084803
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-(2-fluorophenoxy)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 121017974
2-oxo-2-(3-pyridin-3-yloxypyrrolidin-1-yl)acetamide
CID 175996540
pyridin-4-yl-(3-pyridin-3-yloxypyrrolidin-1-yl)methanone
CID 110876433
(2R)-2-amino-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]propan-1-one
CID 124593054

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone (CID 96542689) is 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CC[C@H](Oc2cccnc2)C1.
What is the InChIKey of 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
The InChIKey is RHQHATKWWFGMCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)18-8-4-5-9-19(18)25-15-20(24)23-12-10-17(14-23)26-16-7-6-11-22-13-16/h4-9,11,13,17H,10,12,14-15H2,1-3H3/t17-/m0/s1.
What are the key properties of 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone?
2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone has a molecular weight of 354.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 96542689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).