(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate

C15H27NO3 — CID 59798831

IUPAC(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC1=CC(C)(C)N(O)C1(C)C
InChIInChI=1S/C15H27NO3/c1-8-15(7,9-2)12(17)19-11-10-13(3,4)16(18)14(11,5)6/h10,18H,8-9H2,1-7H3
InChIKeyNMOHJOKHQKGKHM-UHFFFAOYSA-N
MW269.38 g/mol
LogP3.50
Rot. Bonds4

About (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate

(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate (PubChem CID 59798831) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate
PubChem CID59798831
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC1=CC(C)(C)N(O)C1(C)C
InChIInChI=1S/C15H27NO3/c1-8-15(7,9-2)12(17)19-11-10-13(3,4)16(18)14(11,5)6/h10,18H,8-9H2,1-7H3
InChIKeyNMOHJOKHQKGKHM-UHFFFAOYSA-N
XLogP3.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate?
The IUPAC name of (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate (CID 59798831) is (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate.
What is the SMILES notation for (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate?
The canonical SMILES for (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OC1=CC(C)(C)N(O)C1(C)C.
What is the InChIKey of (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate?
The InChIKey is NMOHJOKHQKGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-8-15(7,9-2)12(17)19-11-10-13(3,4)16(18)14(11,5)6/h10,18H,8-9H2,1-7H3.
What are the key properties of (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate?
(1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate has a molecular weight of 269.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2,5,5-tetramethylpyrrol-3-yl) 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 59798831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).