methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

C16H20N2O3 — CID 133126218

IUPACmethyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C16H20N2O3/c1-21-16(20)17-10-13-7-8-14(11-17)18(15(13)19)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyZIBVAUKRRUEZBU-KGLIPLIRSA-N
MW288.35 g/mol
LogP1.88
Rot. Bonds2

About methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate

methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (PubChem CID 133126218) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
PubChem CID133126218
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C16H20N2O3/c1-21-16(20)17-10-13-7-8-14(11-17)18(15(13)19)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1
InChIKeyZIBVAUKRRUEZBU-KGLIPLIRSA-N
XLogP1.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
(1S,5R)-3-(1-acetylpiperidine-4-carbonyl)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70746571
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70759645
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
benzyl (1R,5S)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 164638289
(1S,5R)-6-benzyl-3-[4-(1H-pyrazol-4-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70714527
(1S,5R)-6-benzyl-3-(4,5,6,7-tetrahydro-2,1-benzoxazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 122131235
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
(1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70783205
(1S,5R)-N-benzyl-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72869841

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The IUPAC name of methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate (CID 133126218) is methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate.
What is the SMILES notation for methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The canonical SMILES for methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is COC(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
The InChIKey is ZIBVAUKRRUEZBU-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-21-16(20)17-10-13-7-8-14(11-17)18(15(13)19)9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate?
methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate is sourced from PubChem (CID 133126218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).