methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

C25H25NO7 — CID 129431446

IUPACmethyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](Cc1ccc4c(c1)OCO4)N(Cc1ccccc1)C[C@]3(C)OC2=O
InChIInChI=1S/C25H25NO7/c1-23-14-26(13-16-6-4-3-5-7-16)18(10-17-8-9-19-20(11-17)31-15-30-19)12-24(23)25(33-24,21(27)29-2)22(28)32-23/h3-9,11,18H,10,12-15H2,1-2H3/t18-,23-,24-,25+/m0/s1
InChIKeySOQUDIVDRACZOC-PAWHMVCQSA-N
MW451.48 g/mol
LogP2.23
Rot. Bonds5

About methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate

methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (PubChem CID 129431446) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
PubChem CID129431446
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Namemethyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate
SMILESCOC(=O)[C@]12O[C@]13C[C@H](Cc1ccc4c(c1)OCO4)N(Cc1ccccc1)C[C@]3(C)OC2=O
InChIInChI=1S/C25H25NO7/c1-23-14-26(13-16-6-4-3-5-7-16)18(10-17-8-9-19-20(11-17)31-15-30-19)12-24(23)25(33-24,21(27)29-2)22(28)32-23/h3-9,11,18H,10,12-15H2,1-2H3/t18-,23-,24-,25+/m0/s1
InChIKeySOQUDIVDRACZOC-PAWHMVCQSA-N
XLogP2.23
TPSA86.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-1-(1,3-benzodioxol-5-ylmethyl)aziridine-2-carboxylate
CID 139239851
(2S,4S)-1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 135307067
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
(2S,4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-benzyl-4-[[2-(trifluoromethyl)phenyl]methylamino]pyrrolidine-2-carboxamide
CID 28908327
N-(1,3-benzodioxol-5-ylmethyl)-2-benzyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91909188
tert-butyl 3-(1,3-benzodioxol-5-ylmethyl)-2-oxo-3H-indole-1-carboxylate
CID 66572363
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
methyl (3S,4aS)-1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(benzylamino)-2-oxoethyl]-2-oxo-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53383587
methyl 2-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-2-yl]acetate
CID 62028859
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
CID 41119412
3-(1,3-benzodioxol-5-yl)-N-[4-methyl-2,5-dioxo-4-(2-phenylethyl)imidazolidin-1-yl]propanamide
CID 46657706

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The IUPAC name of methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate (CID 129431446) is methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate.
What is the SMILES notation for methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The canonical SMILES for methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is COC(=O)[C@]12O[C@]13C[C@H](Cc1ccc4c(c1)OCO4)N(Cc1ccccc1)C[C@]3(C)OC2=O.
What is the InChIKey of methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
The InChIKey is SOQUDIVDRACZOC-PAWHMVCQSA-N. The full InChI is InChI=1S/C25H25NO7/c1-23-14-26(13-16-6-4-3-5-7-16)18(10-17-8-9-19-20(11-17)31-15-30-19)12-24(23)25(33-24,21(27)29-2)22(28)32-23/h3-9,11,18H,10,12-15H2,1-2H3/t18-,23-,24-,25+/m0/s1.
What are the key properties of methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate?
methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,6S,9S)-9-(1,3-benzodioxol-5-ylmethyl)-8-benzyl-6-methyl-4-oxo-2,5-dioxa-8-azatricyclo[4.4.0.01,3]decane-3-carboxylate is sourced from PubChem (CID 129431446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).