methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate

C20H25NO7 — CID 122203504

IUPACmethyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate
SMILESCOC(=O)CCC1OC2COC(C)(C)OC2C2OC(=O)N(c3ccccc3)C12
InChIInChI=1S/C20H25NO7/c1-20(2)25-11-14-17(28-20)18-16(13(26-14)9-10-15(22)24-3)21(19(23)27-18)12-7-5-4-6-8-12/h4-8,13-14,16-18H,9-11H2,1-3H3
InChIKeyMHRCRXYIYMDLHA-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.25
Rot. Bonds4

About methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate

methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate (PubChem CID 122203504) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate
PubChem CID122203504
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namemethyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate
SMILESCOC(=O)CCC1OC2COC(C)(C)OC2C2OC(=O)N(c3ccccc3)C12
InChIInChI=1S/C20H25NO7/c1-20(2)25-11-14-17(28-20)18-16(13(26-14)9-10-15(22)24-3)21(19(23)27-18)12-7-5-4-6-8-12/h4-8,13-14,16-18H,9-11H2,1-3H3
InChIKeyMHRCRXYIYMDLHA-UHFFFAOYSA-N
XLogP2.25
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate?
The IUPAC name of methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate (CID 122203504) is methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate.
What is the SMILES notation for methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate?
The canonical SMILES for methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate is COC(=O)CCC1OC2COC(C)(C)OC2C2OC(=O)N(c3ccccc3)C12.
What is the InChIKey of methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate?
The InChIKey is MHRCRXYIYMDLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c1-20(2)25-11-14-17(28-20)18-16(13(26-14)9-10-15(22)24-3)21(19(23)27-18)12-7-5-4-6-8-12/h4-8,13-14,16-18H,9-11H2,1-3H3.
What are the key properties of methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate?
methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate has a molecular weight of 391.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(12,12-dimethyl-4-oxo-5-phenyl-3,8,11,13-tetraoxa-5-azatricyclo[7.4.0.02,6]tridecan-7-yl)propanoate is sourced from PubChem (CID 122203504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).