ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate

C15H17NO3 — CID 53467901

IUPACethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)[C@@](O)(c1ccc(C)cc1)c1ccc[nH]1
InChIInChI=1S/C15H17NO3/c1-3-19-14(17)15(18,13-5-4-10-16-13)12-8-6-11(2)7-9-12/h4-10,16,18H,3H2,1-2H3/t15-/m1/s1
InChIKeyNTNREEYHROHSBB-OAHLLOKOSA-N
MW259.31 g/mol
LogP2.12
Rot. Bonds4

About ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate

ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate (PubChem CID 53467901) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate
PubChem CID53467901
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate
SMILESCCOC(=O)[C@@](O)(c1ccc(C)cc1)c1ccc[nH]1
InChIInChI=1S/C15H17NO3/c1-3-19-14(17)15(18,13-5-4-10-16-13)12-8-6-11(2)7-9-12/h4-10,16,18H,3H2,1-2H3/t15-/m1/s1
InChIKeyNTNREEYHROHSBB-OAHLLOKOSA-N
XLogP2.12
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate?
The IUPAC name of ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate (CID 53467901) is ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate?
The canonical SMILES for ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate is CCOC(=O)[C@@](O)(c1ccc(C)cc1)c1ccc[nH]1.
What is the InChIKey of ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate?
The InChIKey is NTNREEYHROHSBB-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-19-14(17)15(18,13-5-4-10-16-13)12-8-6-11(2)7-9-12/h4-10,16,18H,3H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate?
ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate has a molecular weight of 259.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate is sourced from PubChem (CID 53467901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).