1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate

C20H27NO4 — CID 91501141

IUPAC1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC12CC3CC(CC(C3)C1)C2)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C20H27NO4/c1-11-12(2)18(23)21(17(11)22)13(3)19(24)25-10-20-7-14-4-15(8-20)6-16(5-14)9-20/h14-16,22-23H,3-10H2,1-2H3
InChIKeyGCKQCYYQIOZLFT-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.75
Rot. Bonds4

About 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate

1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate (PubChem CID 91501141) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
PubChem CID91501141
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate
SMILESC=C(C(=O)OCC12CC3CC(CC(C3)C1)C2)n1c(O)c(C)c(C)c1O
InChIInChI=1S/C20H27NO4/c1-11-12(2)18(23)21(17(11)22)13(3)19(24)25-10-20-7-14-4-15(8-20)6-16(5-14)9-20/h14-16,22-23H,3-10H2,1-2H3
InChIKeyGCKQCYYQIOZLFT-UHFFFAOYSA-N
XLogP3.75
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Adamantylmethyl 3-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)propanoate
CID 53991519
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

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The IUPAC name of 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate (CID 91501141) is 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate.
What is the SMILES notation for 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The canonical SMILES for 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate is C=C(C(=O)OCC12CC3CC(CC(C3)C1)C2)n1c(O)c(C)c(C)c1O.
What is the InChIKey of 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
The InChIKey is GCKQCYYQIOZLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-11-12(2)18(23)21(17(11)22)13(3)19(24)25-10-20-7-14-4-15(8-20)6-16(5-14)9-20/h14-16,22-23H,3-10H2,1-2H3.
What are the key properties of 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate?
1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate has a molecular weight of 345.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-(2,5-dihydroxy-3,4-dimethylpyrrol-1-yl)prop-2-enoate is sourced from PubChem (CID 91501141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).