benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate

C18H21NO5 — CID 102253948

IUPACbenzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
SMILESCC1(C)O[C@H]2O[C@@H]3C=CCN(C(=O)OCc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/C18H21NO5/c1-18(2)23-15-14-13(22-16(15)24-18)9-6-10-19(14)17(20)21-11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyYVRYAEIPUGILSM-QKPAOTATSA-N
MW331.37 g/mol
LogP2.44
Rot. Bonds2

About benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate

benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate (PubChem CID 102253948) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
PubChem CID102253948
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namebenzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate
SMILESCC1(C)O[C@H]2O[C@@H]3C=CCN(C(=O)OCc4ccccc4)[C@@H]3[C@H]2O1
InChIInChI=1S/C18H21NO5/c1-18(2)23-15-14-13(22-16(15)24-18)9-6-10-19(14)17(20)21-11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1
InChIKeyYVRYAEIPUGILSM-QKPAOTATSA-N
XLogP2.44
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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,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
1-[(1S,2R,6S,7R,9R)-7-ethyl-4,4-dimethyl-3,5,8-trioxa-13-azatricyclo[7.4.0.02,6]tridec-10-en-13-yl]ethanone
CID 174153710
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
5-(2-dimethoxyphosphoryloxiran-2-yl)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 4868241
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonyl chloride
CID 15221190
1-O-benzyl 2-O-[2-[2,2-dimethyl-6-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxyethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 44662297
[2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-oxoethyl] benzoate
CID 14212520
benzyl (3aR,4R,6aS)-4-[(1S,2R)-3-ethoxy-1,2-dihydroxy-3-oxopropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11304394
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
ethyl 3-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-oxopropanoate
CID 101017637
benzyl (2S,3S)-2-ethyl-3-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 59273087

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate?
The IUPAC name of 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) is benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate?
The canonical SMILES for benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate is CC1(C)O[C@H]2O[C@@H]3C=CCN(C(=O)OCc4ccccc4)[C@@H]3[C@H]2O1.
What is the InChIKey of benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate?
The InChIKey is YVRYAEIPUGILSM-QKPAOTATSA-N. The full InChI is InChI=1S/C18H21NO5/c1-18(2)23-15-14-13(22-16(15)24-18)9-6-10-19(14)17(20)21-11-12-7-4-3-5-8-12/h3-9,13-16H,10-11H2,1-2H3/t13-,14+,15-,16-/m1/s1.
What are the key properties of benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate?
benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,2R,6R,8R)-4,4-dimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylate is sourced from PubChem (CID 102253948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).