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

C20H29NO4 — CID 90697389

IUPAC(2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C20H29NO4/c1-11-12(2)19(24)21(18(11)23)5-4-17(22)25-20(3)15-7-13-6-14(9-15)10-16(20)8-13/h13-16,23-24H,4-10H2,1-3H3
InChIKeyNSTXWEPWQPSDND-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.66
Rot. Bonds4

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

(2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (PubChem CID 90697389) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
PubChem CID90697389
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name(2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
SMILESCc1c(C)c(O)n(CCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1O
InChIInChI=1S/C20H29NO4/c1-11-12(2)19(24)21(18(11)23)5-4-17(22)25-20(3)15-7-13-6-14(9-15)10-16(20)8-13/h13-16,23-24H,4-10H2,1-3H3
InChIKeyNSTXWEPWQPSDND-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
(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-(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
(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-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate (CID 90697389) is (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is Cc1c(C)c(O)n(CCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c1O.
What is the InChIKey of (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
The InChIKey is NSTXWEPWQPSDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-11-12(2)19(24)21(18(11)23)5-4-17(22)25-20(3)15-7-13-6-14(9-15)10-16(20)8-13/h13-16,23-24H,4-10H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate?
(2-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate 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-methyl-2-adamantyl) 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 90697389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).