(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H28N2O4 — CID 70748467

IUPAC(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1OCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C21H28N2O4/c1-26-18-7-2-3-8-19(18)27-14-20(24)22-12-16-9-10-17(13-22)23(21(16)25)11-15-5-4-6-15/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t16-,17+/m0/s1
InChIKeyGPJARLXVEIMEHA-DLBZAZTESA-N
MW372.47 g/mol
LogP2.32
Rot. Bonds6

About (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70748467) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70748467
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESCOc1ccccc1OCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C21H28N2O4/c1-26-18-7-2-3-8-19(18)27-14-20(24)22-12-16-9-10-17(13-22)23(21(16)25)11-15-5-4-6-15/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t16-,17+/m0/s1
InChIKeyGPJARLXVEIMEHA-DLBZAZTESA-N
XLogP2.32
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
(1S,5R)-6-(cyclopropylmethyl)-3-(2,5-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70720042
(1R,5S)-6-(cyclopropylmethyl)-3-(2,4-dimethoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133125159
1-[1-[2-(2-methoxyphenoxy)acetyl]azetidin-3-yl]piperidine-4-carboxamide
CID 121153845
(3S)-1-[2-(2-methoxyphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257555
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
(1R,5S)-3-[3-(2-methoxyphenyl)propanoyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77085971
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931
ethane;2-(2-methoxyphenoxy)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 142232731
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70748467) is (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is COc1ccccc1OCC(=O)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2=O.
What is the InChIKey of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is GPJARLXVEIMEHA-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N2O4/c1-26-18-7-2-3-8-19(18)27-14-20(24)22-12-16-9-10-17(13-22)23(21(16)25)11-15-5-4-6-15/h2-3,7-8,15-17H,4-6,9-14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 372.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70748467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).