benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate

C19H22N2O4 — CID 10736068

IUPACbenzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
SMILESO=C1CCN2C(=O)[C@@H]3C[C@@H](CN(C(=O)OCc4ccccc4)C3)[C@@H]2C1
InChIInChI=1S/C19H22N2O4/c22-16-6-7-21-17(9-16)14-8-15(18(21)23)11-20(10-14)19(24)25-12-13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,15+,17-/m0/s1
InChIKeyNSQGUUMCQHKSSS-UXLLHSPISA-N
MW342.39 g/mol
LogP1.84
Rot. Bonds2

About benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate

benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate (PubChem CID 10736068) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
PubChem CID10736068
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Namebenzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate
SMILESO=C1CCN2C(=O)[C@@H]3C[C@@H](CN(C(=O)OCc4ccccc4)C3)[C@@H]2C1
InChIInChI=1S/C19H22N2O4/c22-16-6-7-21-17(9-16)14-8-15(18(21)23)11-20(10-14)19(24)25-12-13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,15+,17-/m0/s1
InChIKeyNSQGUUMCQHKSSS-UXLLHSPISA-N
XLogP1.84
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate with MolForge

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Related Compounds

benzyl (1S,7S)-5-oxo-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 177275622
benzyl 6-oxo-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 118997388
(3aR,6aR)-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carboxylic acid
CID 142720701
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
2-[(1S,5S,6S)-3-phenylmethoxycarbonyl-3-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 167742407
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
(2R,3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylmethoxycarbonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxylic acid
CID 163335581
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methyl-5-oxopiperidine-1-carboxylate
CID 163219670
benzyl 3-(2-aminocyclopropyl)piperidine-1-carboxylate
CID 130138209
benzyl (4aS,7aR)-5-oxo-3,4,4a,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
CID 58739371

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The IUPAC name of benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate (CID 10736068) is benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate.
What is the SMILES notation for benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The canonical SMILES for benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate is O=C1CCN2C(=O)[C@@H]3C[C@@H](CN(C(=O)OCc4ccccc4)C3)[C@@H]2C1.
What is the InChIKey of benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
The InChIKey is NSQGUUMCQHKSSS-UXLLHSPISA-N. The full InChI is InChI=1S/C19H22N2O4/c22-16-6-7-21-17(9-16)14-8-15(18(21)23)11-20(10-14)19(24)25-12-13-4-2-1-3-5-13/h1-5,14-15,17H,6-12H2/t14-,15+,17-/m0/s1.
What are the key properties of benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate?
benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,9R)-4,8-dioxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carboxylate is sourced from PubChem (CID 10736068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).