2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid

C21H28N2O4 — CID 72864892

IUPAC2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H28N2O4/c24-20(25)14-27-19-7-2-1-4-17(19)12-22-10-15-8-9-18(22)13-23(11-15)21(26)16-5-3-6-16/h1-2,4,7,15-16,18H,3,5-6,8-14H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyZWAHRXAWYCKTIO-CRAIPNDOSA-N
MW372.47 g/mol
LogP2.37
Rot. Bonds6

About 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid

2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid (PubChem CID 72864892) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
PubChem CID72864892
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2
InChIInChI=1S/C21H28N2O4/c24-20(25)14-27-19-7-2-1-4-17(19)12-22-10-15-8-9-18(22)13-23(11-15)21(26)16-5-3-6-16/h1-2,4,7,15-16,18H,3,5-6,8-14H2,(H,24,25)/t15-,18-/m1/s1
InChIKeyZWAHRXAWYCKTIO-CRAIPNDOSA-N
XLogP2.37
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133119220
[(1S,5S)-6-(2,1,3-benzoxadiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133132355
cyclobutyl-[(1R,5R)-6-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72923925
2-[2-[[(1S,4R,8S,9R)-9,11-dimethyl-3,11-diazatricyclo[6.2.1.04,9]undecan-3-yl]methyl]phenoxy]acetic acid
CID 110141830
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133133786
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
cyclobutyl-[(1S,5S)-6-[[2-(ethylamino)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155545888
[6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 156603157
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
2-[2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]phenoxy]acetic acid
CID 56718402
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid (CID 72864892) is 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2.
What is the InChIKey of 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid?
The InChIKey is ZWAHRXAWYCKTIO-CRAIPNDOSA-N. The full InChI is InChI=1S/C21H28N2O4/c24-20(25)14-27-19-7-2-1-4-17(19)12-22-10-15-8-9-18(22)13-23(11-15)21(26)16-5-3-6-16/h1-2,4,7,15-16,18H,3,5-6,8-14H2,(H,24,25)/t15-,18-/m1/s1.
What are the key properties of 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid?
2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid has a molecular weight of 372.47 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 72864892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).