2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate

C19H27NO4 — CID 54483322

IUPAC2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C19H27NO4/c1-10-11(2)19(23)20(18(10)22)4-3-16(21)24-17-14-6-12-5-13(8-14)9-15(17)7-12/h12-15,17,22-23H,3-9H2,1-2H3
InChIKeyXQOAGAJJAJRJNA-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.27
Rot. Bonds4

About 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate

2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (PubChem CID 54483322) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Name2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
PubChem CID54483322
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC2C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C19H27NO4/c1-10-11(2)19(23)20(18(10)22)4-3-16(21)24-17-14-6-12-5-13(8-14)9-15(17)7-12/h12-15,17,22-23H,3-9H2,1-2H3
InChIKeyXQOAGAJJAJRJNA-UHFFFAOYSA-N
XLogP3.27
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-Adamantyl 4-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)cyclohexane-1-carboxylate
CID 53640361
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
Methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 54071229
(2-Methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 90697389
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
1-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91498371

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (CID 54483322) is 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is Cc1c(C)c(O)n(CCC(=O)OC2C3CC4CC(C3)CC2C4)c1O.
What is the InChIKey of 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The InChIKey is XQOAGAJJAJRJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-10-11(2)19(23)20(18(10)22)4-3-16(21)24-17-14-6-12-5-13(8-14)9-15(17)7-12/h12-15,17,22-23H,3-9H2,1-2H3.
What are the key properties of 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate has a molecular weight of 333.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 54483322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).