(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

C17H19Br2NO3 — CID 134866633

IUPAC(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](C=C(Br)Br)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C17H19Br2NO3/c1-17(2)12-10-22-20(9-11-6-4-3-5-7-11)15(16(12)21)13(23-17)8-14(18)19/h3-8,12-13,15H,9-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyKKKKLZKEEWGLAW-GUTXKFCHSA-N
MW445.15 g/mol
LogP3.80
Rot. Bonds3

About (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one

(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (PubChem CID 134866633) has the molecular formula C17H19Br2NO3 and a molecular weight of 445.15 g/mol. Its IUPAC name is (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
PubChem CID134866633
Molecular FormulaC17H19Br2NO3
Molecular Weight445.15 g/mol
Exact Mass442.97
IUPAC Name(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one
SMILESCC1(C)O[C@H](C=C(Br)Br)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1
InChIInChI=1S/C17H19Br2NO3/c1-17(2)12-10-22-20(9-11-6-4-3-5-7-11)15(16(12)21)13(23-17)8-14(18)19/h3-8,12-13,15H,9-10H2,1-2H3/t12-,13+,15-/m0/s1
InChIKeyKKKKLZKEEWGLAW-GUTXKFCHSA-N
XLogP3.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.15
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylideneoxazinane
CID 135011069
2-benzyl-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-methyl-1,2-oxazolidin-5-one
CID 85300293
(1S,3R,5R,6R)-7-benzyl-3,5-dihydroxy-3-methyl-2-oxa-7-azabicyclo[4.2.0]octan-8-one
CID 102040133
(3S,4S)-4-(benzenesulfonyl)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 40520713
trans-(1R,3R)-1-benzyl-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174838115
methyl (3R,4S)-2-benzyl-3-thiophen-2-yl-1,2-oxazolidine-4-carboxylate
CID 15441051
(1R,2S,6S,8S)-3-benzyl-10,10-dimethyl-8-prop-2-enyl-4,9,11-trioxa-3-azatricyclo[6.3.0.02,6]undecane
CID 10805298
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
1-benzyl-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-c][1,2]oxazole-5-carboxylic acid
CID 146458152
6-benzyl-3,3,4-trimethyl-2,7-dioxa-6-azabicyclo[3.2.1]octane
CID 85239567
(3aR,6aS)-1,3-dibenzyl-3a,6a-dihydrofuro[3,4-c][1,2,5]oxadiazole-4,6-dione
CID 88671759
(1S,5S)-9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
CID 98043423

Frequently Asked Questions

What is the IUPAC name of (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one (CID 134866633) is (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is CC1(C)O[C@H](C=C(Br)Br)[C@H]2C(=O)[C@@H]1CON2Cc1ccccc1.
What is the InChIKey of (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is KKKKLZKEEWGLAW-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H19Br2NO3/c1-17(2)12-10-22-20(9-11-6-4-3-5-7-11)15(16(12)21)13(23-17)8-14(18)19/h3-8,12-13,15H,9-10H2,1-2H3/t12-,13+,15-/m0/s1.
What are the key properties of (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one?
(1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 445.15 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,8R)-2-benzyl-8-(2,2-dibromoethenyl)-6,6-dimethyl-3,7-dioxa-2-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 134866633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).