ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate

C10H15NO3 — CID 134872425

IUPACethyl 3-hydroxy-3-pyrrol-1-ylbutanoate
SMILESCCOC(=O)CC(C)(O)n1cccc1
InChIInChI=1S/C10H15NO3/c1-3-14-9(12)8-10(2,13)11-6-4-5-7-11/h4-7,13H,3,8H2,1-2H3
InChIKeyCXAQDULLWUCLPD-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.11
Rot. Bonds4

About ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate

ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate (PubChem CID 134872425) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-pyrrol-1-ylbutanoate
PubChem CID134872425
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 3-hydroxy-3-pyrrol-1-ylbutanoate
SMILESCCOC(=O)CC(C)(O)n1cccc1
InChIInChI=1S/C10H15NO3/c1-3-14-9(12)8-10(2,13)11-6-4-5-7-11/h4-7,13H,3,8H2,1-2H3
InChIKeyCXAQDULLWUCLPD-UHFFFAOYSA-N
XLogP1.11
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
The IUPAC name of ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate (CID 134872425) is ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
The canonical SMILES for ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate is CCOC(=O)CC(C)(O)n1cccc1.
What is the InChIKey of ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
The InChIKey is CXAQDULLWUCLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-14-9(12)8-10(2,13)11-6-4-5-7-11/h4-7,13H,3,8H2,1-2H3.
What are the key properties of ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate?
ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate has a molecular weight of 197.23 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-pyrrol-1-ylbutanoate is sourced from PubChem (CID 134872425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).