(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C21H28N2O3 — CID 133116304

IUPAC(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCc1ccc(O)cc1)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C21H28N2O3/c24-19-9-4-15(5-10-19)6-11-20(25)22-13-17-7-8-18(14-22)23(21(17)26)12-16-2-1-3-16/h4-5,9-10,16-18,24H,1-3,6-8,11-14H2/t17-,18+/m1/s1
InChIKeyOWVACMOUQZZOQY-MSOLQXFVSA-N
MW356.47 g/mol
LogP2.57
Rot. Bonds5

About (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 133116304) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID133116304
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(CCc1ccc(O)cc1)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2=O
InChIInChI=1S/C21H28N2O3/c24-19-9-4-15(5-10-19)6-11-20(25)22-13-17-7-8-18(14-22)23(21(17)26)12-16-2-1-3-16/h4-5,9-10,16-18,24H,1-3,6-8,11-14H2/t17-,18+/m1/s1
InChIKeyOWVACMOUQZZOQY-MSOLQXFVSA-N
XLogP2.57
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,5S)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133116033
(1S,5R)-6-(cyclopropylmethyl)-3-[3-(2-methoxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70749112
6-(cyclopropylmethyl)-3-(4-thiophen-2-ylbutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 78080653
(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-methoxyphenoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748467
(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
(1S,5R)-6-(cyclobutylmethyl)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748550
(1S,5R)-6-(cyclobutylmethyl)-3-(7-methyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70752148
3-cyclohexyl-1-[4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 134708657
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611
(1R,5S)-6-(cyclobutylmethyl)-3-[2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 137247626
(1S,5R)-3-(4-hydroxybenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721556
5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1-methylpyrimidine-2,4-dione
CID 72876229

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 133116304) is (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(CCc1ccc(O)cc1)N1C[C@H]2CC[C@@H](C1)N(CC1CCC1)C2=O.
What is the InChIKey of (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is OWVACMOUQZZOQY-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H28N2O3/c24-19-9-4-15(5-10-19)6-11-20(25)22-13-17-7-8-18(14-22)23(21(17)26)12-16-2-1-3-16/h4-5,9-10,16-18,24H,1-3,6-8,11-14H2/t17-,18+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 356.47 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclobutylmethyl)-3-[3-(4-hydroxyphenyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 133116304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).