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

C20H29NO4 — CID 90882864

IUPAC(2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO4/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)25-17(22)10-21-18(23)11(2)12(3)19(21)24/h13-16,23-24H,4-10H2,1-3H3
InChIKeyRBTJBNZPADJWNC-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.66
Rot. Bonds4

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

(2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (PubChem CID 90882864) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
PubChem CID90882864
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H29NO4/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)25-17(22)10-21-18(23)11(2)12(3)19(21)24/h13-16,23-24H,4-10H2,1-3H3
InChIKeyRBTJBNZPADJWNC-UHFFFAOYSA-N
XLogP3.66
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-Adamantylmethyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 53991519
Methyl 3-[3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoyloxy]adamantane-1-carboxylate
CID 54071229
2-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 54483322
(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
(1-Ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90860490
(1-Ethylcyclopentyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91122919
1-Adamantyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 91498371
1-Adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
CID 91501141

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (CID 90882864) is (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is CCC1(OC(=O)Cn2c(O)c(C)c(C)c2O)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The InChIKey is RBTJBNZPADJWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-4-20(15-6-13-5-14(8-15)9-16(20)7-13)25-17(22)10-21-18(23)11(2)12(3)19(21)24/h13-16,23-24H,4-10H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
(2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate has a molecular weight of 347.46 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is sourced from PubChem (CID 90882864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).