(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

C20H22N2O4 — CID 70759645

IUPAC(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(c1ccc(CO)o1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H22N2O4/c23-13-17-8-9-18(26-17)20(25)21-11-15-6-7-16(12-21)22(19(15)24)10-14-4-2-1-3-5-14/h1-5,8-9,15-16,23H,6-7,10-13H2/t15-,16+/m0/s1
InChIKeyAEEBNXCGYXGLOZ-JKSUJKDBSA-N
MW354.41 g/mol
LogP2.04
Rot. Bonds4

About (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (PubChem CID 70759645) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.

Molecular Properties

Compound Name(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
PubChem CID70759645
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
SMILESO=C(c1ccc(CO)o1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O
InChIInChI=1S/C20H22N2O4/c23-13-17-8-9-18(26-17)20(25)21-11-15-6-7-16(12-21)22(19(15)24)10-14-4-2-1-3-5-14/h1-5,8-9,15-16,23H,6-7,10-13H2/t15-,16+/m0/s1
InChIKeyAEEBNXCGYXGLOZ-JKSUJKDBSA-N
XLogP2.04
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one with MolForge

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Related Compounds

methyl (1R,5S)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 133126218
(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
(1S,5R)-6-benzyl-3-(5-methylthiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70750226
(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
(1R,5S)-6-benzyl-3-(1-ethyl-2-oxopyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133120768
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 70715382
(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-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 72914690
(1S,5R)-6-benzyl-3-(1,4-dithiepan-6-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70783205
1-[1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 56879144
(1S,5R)-3-(4-phenylbenzoyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70711864

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The IUPAC name of (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one (CID 70759645) is (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one.
What is the SMILES notation for (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The canonical SMILES for (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is O=C(c1ccc(CO)o1)N1C[C@@H]2CC[C@H](C1)N(Cc1ccccc1)C2=O.
What is the InChIKey of (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
The InChIKey is AEEBNXCGYXGLOZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-13-17-8-9-18(26-17)20(25)21-11-15-6-7-16(12-21)22(19(15)24)10-14-4-2-1-3-5-14/h1-5,8-9,15-16,23H,6-7,10-13H2/t15-,16+/m0/s1.
What are the key properties of (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one?
(1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one has a molecular weight of 354.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-benzyl-3-[5-(hydroxymethyl)furan-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one is sourced from PubChem (CID 70759645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).