methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate

C21H29NO6 — CID 54071229

IUPACmethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2
InChIInChI=1S/C21H29NO6/c1-12-13(2)18(25)22(17(12)24)5-4-16(23)28-21-9-14-6-15(10-21)8-20(7-14,11-21)19(26)27-3/h14-15,24-25H,4-11H2,1-3H3
InChIKeyMGOXXZTXFNPNGI-UHFFFAOYSA-N
MW391.46 g/mol
LogP2.96
Rot. Bonds5

About methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate

methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate (PubChem CID 54071229) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
PubChem CID54071229
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namemethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
SMILESCOC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2
InChIInChI=1S/C21H29NO6/c1-12-13(2)18(25)22(17(12)24)5-4-16(23)28-21-9-14-6-15(10-21)8-20(7-14,11-21)19(26)27-3/h14-15,24-25H,4-11H2,1-3H3
InChIKeyMGOXXZTXFNPNGI-UHFFFAOYSA-N
XLogP2.96
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 53747074
Oxan-2-yl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 53969073
1-Adamantylmethyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 53991519
(1-Methylcyclohexyl) 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 53994894
1-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 54378132
2-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 54483322
(3-Oxocyclohexyl) 3-[4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexanecarbonyl]oxyadamantane-1-carboxylate
CID 54512133
(2-Methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 90697389
1-Adamantylmethyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 90715358
2-(1-Adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90774921
(2-Ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90882864
1-Ethoxyethyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 91210156

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The IUPAC name of methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate (CID 54071229) is methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate.
What is the SMILES notation for methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The canonical SMILES for methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate is COC(=O)C12CC3CC(CC(OC(=O)CCn4c(O)c(C)c(C)c4O)(C3)C1)C2.
What is the InChIKey of methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
The InChIKey is MGOXXZTXFNPNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-12-13(2)18(25)22(17(12)24)5-4-16(23)28-21-9-14-6-15(10-21)8-20(7-14,11-21)19(26)27-3/h14-15,24-25H,4-11H2,1-3H3.
What are the key properties of methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate?
methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate has a molecular weight of 391.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate is sourced from PubChem (CID 54071229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).