ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate

C12H19NO3 — CID 14005041

IUPACethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)n1cccc1
InChIInChI=1S/C12H19NO3/c1-5-16-10(14)11(2,3)12(4,15)13-8-6-7-9-13/h6-9,15H,5H2,1-4H3
InChIKeyCJHKEINZQORRPY-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds4

About ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate

ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate (PubChem CID 14005041) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
PubChem CID14005041
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(O)n1cccc1
InChIInChI=1S/C12H19NO3/c1-5-16-10(14)11(2,3)12(4,15)13-8-6-7-9-13/h6-9,15H,5H2,1-4H3
InChIKeyCJHKEINZQORRPY-UHFFFAOYSA-N
XLogP1.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
CID 58382719
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2-methyl-2-pyrazol-1-ylpropanedioate
CID 126673792
ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylbutanoate
CID 62396991
ethyl 3-hydroxy-2,2,3-trimethyl-5-phenylpentanoate
CID 62398393
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate
CID 10619688
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate?
The IUPAC name of ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate (CID 14005041) is ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate is CCOC(=O)C(C)(C)C(C)(O)n1cccc1.
What is the InChIKey of ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate?
The InChIKey is CJHKEINZQORRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-16-10(14)11(2,3)12(4,15)13-8-6-7-9-13/h6-9,15H,5H2,1-4H3.
What are the key properties of ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate?
ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate has a molecular weight of 225.29 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate is sourced from PubChem (CID 14005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).