benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

C25H31NO6 — CID 101107682

IUPACbenzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCOC(=O)C1=CCCC1[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2[C@H]1C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H31NO6/c1-25(2)31-20-12-18-19(16-10-7-11-17(16)23(27)29-3)13-26(21(18)22(20)32-25)24(28)30-14-15-8-5-4-6-9-15/h4-6,8-9,11,16,18-22H,7,10,12-14H2,1-3H3/t16?,18-,19+,20+,21+,22+/m0/s1
InChIKeyIXVXPDOPMHOKKU-FTJXYRCWSA-N
MW441.52 g/mol
LogP3.67
Rot. Bonds4

About benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate

benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (PubChem CID 101107682) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
PubChem CID101107682
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Namebenzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
SMILESCOC(=O)C1=CCCC1[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2[C@H]1C[C@H]1OC(C)(C)O[C@@H]21
InChIInChI=1S/C25H31NO6/c1-25(2)31-20-12-18-19(16-10-7-11-17(16)23(27)29-3)13-26(21(18)22(20)32-25)24(28)30-14-15-8-5-4-6-9-15/h4-6,8-9,11,16,18-22H,7,10,12-14H2,1-3H3/t16?,18-,19+,20+,21+,22+/m0/s1
InChIKeyIXVXPDOPMHOKKU-FTJXYRCWSA-N
XLogP3.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate with MolForge

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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 (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
benzyl (6S)-4,4-dimethyl-3,5,8-trioxa-9-azatricyclo[5.2.1.02,6]decane-9-carboxylate
CID 59518028
3-O-benzyl 2-O-methyl (1S,2S,5R,6S)-6-phenyl-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 15513249
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 (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
benzyl (3aR,6R,7R,7aR)-7-(hydroxymethyl)-2,2-dimethyl-6-pentyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 122657805
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 14523421
benzyl (2S,4S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-4-hydroxypyrrolidine-1-carboxylate
CID 135016956
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The IUPAC name of benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate (CID 101107682) is benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate.
What is the SMILES notation for benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The canonical SMILES for benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is COC(=O)C1=CCCC1[C@H]1CN(C(=O)OCc2ccccc2)[C@@H]2[C@H]1C[C@H]1OC(C)(C)O[C@@H]21.
What is the InChIKey of benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
The InChIKey is IXVXPDOPMHOKKU-FTJXYRCWSA-N. The full InChI is InChI=1S/C25H31NO6/c1-25(2)31-20-12-18-19(16-10-7-11-17(16)23(27)29-3)13-26(21(18)22(20)32-25)24(28)30-14-15-8-5-4-6-9-15/h4-6,8-9,11,16,18-22H,7,10,12-14H2,1-3H3/t16?,18-,19+,20+,21+,22+/m0/s1.
What are the key properties of benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate?
benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate has a molecular weight of 441.52 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,2S,6R,8S,9R)-9-(2-methoxycarbonylcyclopent-2-en-1-yl)-4,4-dimethyl-3,5-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate is sourced from PubChem (CID 101107682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).