methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate

C16H27NO5 — CID 10733972

IUPACmethyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate
SMILESCCCCO[C@H]1CC[C@]23CCCC[C@H]2[C@H](C(=O)OC)ON3O1
InChIInChI=1S/C16H27NO5/c1-3-4-11-20-13-8-10-16-9-6-5-7-12(16)14(15(18)19-2)22-17(16)21-13/h12-14H,3-11H2,1-2H3/t12-,13+,14+,16+/m0/s1
InChIKeyDVCYSKZAMFBFPB-DSJMHWKBSA-N
MW313.39 g/mol
LogP2.57
Rot. Bonds5

About methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate

methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate (PubChem CID 10733972) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate
PubChem CID10733972
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Namemethyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate
SMILESCCCCO[C@H]1CC[C@]23CCCC[C@H]2[C@H](C(=O)OC)ON3O1
InChIInChI=1S/C16H27NO5/c1-3-4-11-20-13-8-10-16-9-6-5-7-12(16)14(15(18)19-2)22-17(16)21-13/h12-14H,3-11H2,1-2H3/t12-,13+,14+,16+/m0/s1
InChIKeyDVCYSKZAMFBFPB-DSJMHWKBSA-N
XLogP2.57
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S,4S,7S,8R,9S,11R)-9-ethoxy-8,11-dimethyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 10085332
methyl (3S,4S,7S,9R,11R)-9-[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-11-methyl-2,10-dioxa-1-azatricyclo[5.3.1.04,11]undecane-3-carboxylate
CID 15645052
methyl (1S,5S,8R)-5-(2-methoxy-2-oxoethyl)-7-oxa-6-azatricyclo[6.4.1.01,6]tridecane-13-carboxylate
CID 23254638
methyl (3R,5R)-2-benzhydryl-5-butoxy-1,2-oxazolidine-3-carboxylate
CID 15812091
butoxycyclopentane;ethane-1,2-diol
CID 174670164
methyl 6-(oxan-2-yloxy)hexanoate
CID 10955377
[(3S)-5-butyl-2,3,5,6,7,7a,8,9,10,11-decahydro-1H-pyrrolo[2,1-j]quinolin-3-yl]methanol
CID 134853256
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
1,2-dibutoxycyclohexane
CID 24962665
butyl 2-(3-cyclopentyloxypropyl)oxirane-2-carboxylate
CID 54421936
(3aR,5R,6S)-4,7-dibutoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 90243958
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate?
The IUPAC name of methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate (CID 10733972) is methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate.
What is the SMILES notation for methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate?
The canonical SMILES for methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate is CCCCO[C@H]1CC[C@]23CCCC[C@H]2[C@H](C(=O)OC)ON3O1.
What is the InChIKey of methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate?
The InChIKey is DVCYSKZAMFBFPB-DSJMHWKBSA-N. The full InChI is InChI=1S/C16H27NO5/c1-3-4-11-20-13-8-10-16-9-6-5-7-12(16)14(15(18)19-2)22-17(16)21-13/h12-14H,3-11H2,1-2H3/t12-,13+,14+,16+/m0/s1.
What are the key properties of methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate?
methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R,8R,9R)-4-butoxy-5,7-dioxa-6-azatricyclo[7.4.0.01,6]tridecane-8-carboxylate is sourced from PubChem (CID 10733972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).