benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate

C17H18BrNO5 — CID 11728979

IUPACbenzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
SMILESCC1(C)O[C@H]2[C@@H]3C=C[C@@](Br)(ON3C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H18BrNO5/c1-16(2)22-13-12-8-9-17(18,14(13)23-16)24-19(12)15(20)21-10-11-6-4-3-5-7-11/h3-9,12-14H,10H2,1-2H3/t12-,13-,14-,17+/m0/s1
InChIKeyMGJMOQMQNLWCBC-AYMQEEERSA-N
MW396.24 g/mol
LogP3.12
Rot. Bonds2

About benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate

benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate (PubChem CID 11728979) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
PubChem CID11728979
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Namebenzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate
SMILESCC1(C)O[C@H]2[C@@H]3C=C[C@@](Br)(ON3C(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C17H18BrNO5/c1-16(2)22-13-12-8-9-17(18,14(13)23-16)24-19(12)15(20)21-10-11-6-4-3-5-7-11/h3-9,12-14H,10H2,1-2H3/t12-,13-,14-,17+/m0/s1
InChIKeyMGJMOQMQNLWCBC-AYMQEEERSA-N
XLogP3.12
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate with MolForge

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Related Compounds

benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
CID 102253948
benzyl (3aR,4R,6aS)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11245812
benzyl (3aS,6R,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-6-(hydroxymethyl)-2,2-dimethyl-4-phenyl-3a,6,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10816343
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]prop-2-enoic acid
CID 135235559
benzyl (4R,5R)-2,2-dimethyl-5-[(2S)-oxiran-2-yl]-1,3-dioxolane-4-carboxylate
CID 15977501
[(3aR,4R,6S,6aS)-4-ethoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl] acetate
CID 10893889
benzyl (5S)-3-(4-chlorophenyl)-5-hydroxy-5-methyl-1,2-oxazolidine-2-carboxylate
CID 135007078
benzyl N-[(3aS,4R,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl]carbamate
CID 10980109
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
benzyl (4aR,6S,8aS)-2,2-dimethyl-6-prop-2-enyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine-5-carboxylate
CID 71514369

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The IUPAC name of benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate (CID 11728979) is benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate.
What is the SMILES notation for benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The canonical SMILES for benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate is CC1(C)O[C@H]2[C@@H]3C=C[C@@](Br)(ON3C(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
The InChIKey is MGJMOQMQNLWCBC-AYMQEEERSA-N. The full InChI is InChI=1S/C17H18BrNO5/c1-16(2)22-13-12-8-9-17(18,14(13)23-16)24-19(12)15(20)21-10-11-6-4-3-5-7-11/h3-9,12-14H,10H2,1-2H3/t12-,13-,14-,17+/m0/s1.
What are the key properties of benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate?
benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate has a molecular weight of 396.24 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2S,6S,7S)-7-bromo-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.2.02,6]undec-10-ene-9-carboxylate is sourced from PubChem (CID 11728979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).