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

C21H31NO4 — CID 90774921

IUPAC2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCc1c(C)c(O)n(CC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C21H31NO4/c1-12-13(2)19(25)22(18(12)24)11-17(23)26-20(3,4)21-8-14-5-15(9-21)7-16(6-14)10-21/h14-16,24-25H,5-11H2,1-4H3
InChIKeyNLNVQCFSXWOLOX-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.05
Rot. Bonds4

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

2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (PubChem CID 90774921) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
PubChem CID90774921
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
SMILESCc1c(C)c(O)n(CC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1O
InChIInChI=1S/C21H31NO4/c1-12-13(2)19(25)22(18(12)24)11-17(23)26-20(3,4)21-8-14-5-15(9-21)7-16(6-14)10-21/h14-16,24-25H,5-11H2,1-4H3
InChIKeyNLNVQCFSXWOLOX-UHFFFAOYSA-N
XLogP4.05
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.05
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
(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-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
(1-Ethyl-5-methyl-2-propan-2-ylcyclohexyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90860490
(2-Ethyl-2-adamantyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 90882864
(1-Ethylcyclopentyl) 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate
CID 91122919
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
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-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate (CID 90774921) is 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is Cc1c(C)c(O)n(CC(=O)OC(C)(C)C23CC4CC(CC(C4)C2)C3)c1O.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
The InChIKey is NLNVQCFSXWOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-12-13(2)19(25)22(18(12)24)11-17(23)26-20(3,4)21-8-14-5-15(9-21)7-16(6-14)10-21/h14-16,24-25H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate?
2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate has a molecular weight of 361.48 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)acetate is sourced from PubChem (CID 90774921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).