(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one

C16H20N2O2 — CID 164943270

IUPAC(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
SMILESC[C@@H]1OC(=O)N2C[C@@H]3CC[C@H]([C@@H]12)N3Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-15-14-8-7-13(10-18(15)16(19)20-11)17(14)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13-,14+,15+/m0/s1
InChIKeyQSCDPLOKRMDZNR-SPWCGHHHSA-N
MW272.35 g/mol
LogP2.24
Rot. Bonds2

About (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one

(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one (PubChem CID 164943270) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one.

Molecular Properties

Compound Name(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
PubChem CID164943270
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
SMILESC[C@@H]1OC(=O)N2C[C@@H]3CC[C@H]([C@@H]12)N3Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-11-15-14-8-7-13(10-18(15)16(19)20-11)17(14)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13-,14+,15+/m0/s1
InChIKeyQSCDPLOKRMDZNR-SPWCGHHHSA-N
XLogP2.24
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
CID 170423038
(8S)-11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one
CID 170423006
(1R,8S)-11-benzyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one;methane
CID 177041971
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-2-yl)acetic acid
CID 83489066
(1R,2R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-2-ol
CID 10751259
8-benzyl-2-fluoro-8-azabicyclo[3.2.1]octan-3-one
CID 130054429
8-benzyl-3,8-diazabicyclo[3.2.1]octane-3-carboxylic acid
CID 69225043
[(1R,2S,5S)-8-benzyl-3-tert-butyl-3,8-diazabicyclo[3.2.1]octan-2-yl]methanol
CID 166484553
2,4-dibenzyl-2,4-diazabicyclo[3.2.0]heptan-3-one
CID 86091539
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
7-benzyl-7-azabicyclo[2.2.1]heptan-2-one
CID 83679878

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one?
The IUPAC name of (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one (CID 164943270) is (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one.
What is the SMILES notation for (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one?
The canonical SMILES for (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one is C[C@@H]1OC(=O)N2C[C@@H]3CC[C@H]([C@@H]12)N3Cc1ccccc1.
What is the InChIKey of (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one?
The InChIKey is QSCDPLOKRMDZNR-SPWCGHHHSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-15-14-8-7-13(10-18(15)16(19)20-11)17(14)9-12-5-3-2-4-6-12/h2-6,11,13-15H,7-10H2,1H3/t11-,13-,14+,15+/m0/s1.
What are the key properties of (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one?
(1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one has a molecular weight of 272.35 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,8S)-11-benzyl-3-methyl-4-oxa-6,11-diazatricyclo[6.2.1.02,6]undecan-5-one is sourced from PubChem (CID 164943270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).