1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone

C16H24N2O2 — CID 119411568

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)13-6-4-5-7-14(13)20-11-15(19)18-9-8-12(17)10-18/h4-7,12H,8-11,17H2,1-3H3/t12-/m1/s1
InChIKeyKDOIQLHANKYBNJ-GFCCVEGCSA-N
MW276.38 g/mol
LogP1.92
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone (PubChem CID 119411568) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
PubChem CID119411568
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
SMILESCC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H](N)C1
InChIInChI=1S/C16H24N2O2/c1-16(2,3)13-6-4-5-7-14(13)20-11-15(19)18-9-8-12(17)10-18/h4-7,12H,8-11,17H2,1-3H3/t12-/m1/s1
InChIKeyKDOIQLHANKYBNJ-GFCCVEGCSA-N
XLogP1.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
2-(2-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 60681856
2-(2-tert-butylphenoxy)-1-[4-[(S)-hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 31059122
1-(3-aminopiperidin-1-yl)-2-(2-ethoxyphenoxy)ethanone
CID 119378361
2-(2-tert-butylphenoxy)-1-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 96542689
(3S,4S)-1-[2-(2-tert-butylphenoxy)acetyl]-4-methylpyrrolidine-3-carboxamide
CID 128984117
(4aS,8aR)-6-[2-(2-tert-butylphenoxy)acetyl]-1-cyclopropyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97074494
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124611313
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 124611644

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone (CID 119411568) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone is CC(C)(C)c1ccccc1OCC(=O)N1CC[C@@H](N)C1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
The InChIKey is KDOIQLHANKYBNJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-16(2,3)13-6-4-5-7-14(13)20-11-15(19)18-9-8-12(17)10-18/h4-7,12H,8-11,17H2,1-3H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone has a molecular weight of 276.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone is sourced from PubChem (CID 119411568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).