benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate

C19H25NO5 — CID 134837361

IUPACbenzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
SMILESC[C@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-12-9-10-14-15(16-17(23-14)25-19(2,3)24-16)20(12)18(21)22-11-13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t12-,14+,15-,16+,17+/m0/s1
InChIKeyOPKLJBKLTYIUGV-BMQFZULRSA-N
MW347.41 g/mol
LogP3.05
Rot. Bonds2

About benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate

benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate (PubChem CID 134837361) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
PubChem CID134837361
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namebenzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate
SMILESC[C@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-12-9-10-14-15(16-17(23-14)25-19(2,3)24-16)20(12)18(21)22-11-13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t12-,14+,15-,16+,17+/m0/s1
InChIKeyOPKLJBKLTYIUGV-BMQFZULRSA-N
XLogP3.05
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate with MolForge

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Related Compounds

Benzyl 4-(hydroxymethyl)-2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 391522
Carbonic acid, phenylmethyl 1,7,8-tris(acetyloxy)octahydro-6-indolizinyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10895628
benzyl (3aS,7R,7aR)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 134934373
(1'R,8'aS)-1'-phenylspiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine]-3'-one
CID 359587
methyl 2-[[(3aR,6aR)-6-azido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 6712508
Ethyl 4,4-dimethoxy-3-(phenylmethoxy)piperidine-1-carboxylate
CID 3019743
benzyl (3aS,7R,7aS)-7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11722851
(3aS,6S,6aS)-6-Fluoro-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551877
benzyl 7-fluoro-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 73073795
1'-(4-fluorophenyl)spiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine]-3'-one
CID 89880694
1'-(2,4-difluorophenyl)spiro[1,3-dioxolane-2,7'-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine]-3'-one
CID 89880700
1-(4-Fluorophenyl)-3-methylspiro[1,3,5,6,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridine-7,2'-1,3-dioxolane]
CID 129013092

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The IUPAC name of benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate (CID 134837361) is benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate.
What is the SMILES notation for benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The canonical SMILES for benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate is C[C@H]1CC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
The InChIKey is OPKLJBKLTYIUGV-BMQFZULRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-12-9-10-14-15(16-17(23-14)25-19(2,3)24-16)20(12)18(21)22-11-13-7-5-4-6-8-13/h4-8,12,14-17H,9-11H2,1-3H3/t12-,14+,15-,16+,17+/m0/s1.
What are the key properties of benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate?
benzyl (1S,2R,6R,8R,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.05, 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,11S)-4,4,11-trimethyl-3,5,7-trioxa-12-azatricyclo[6.4.0.02,6]dodecane-12-carboxylate is sourced from PubChem (CID 134837361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).