ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate

C15H17NO3 — CID 10083898

IUPACethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2CO)c[nH]1
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)14-8-11(9-16-14)7-12-5-3-4-6-13(12)10-17/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyJTNYTGBVSUKUIG-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.27
Rot. Bonds5

About ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate

ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate (PubChem CID 10083898) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
PubChem CID10083898
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2CO)c[nH]1
InChIInChI=1S/C15H17NO3/c1-2-19-15(18)14-8-11(9-16-14)7-12-5-3-4-6-13(12)10-17/h3-6,8-9,16-17H,2,7,10H2,1H3
InChIKeyJTNYTGBVSUKUIG-UHFFFAOYSA-N
XLogP2.27
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(4-methylphenyl)ethyl]-1H-pyrrole-2-carboxylate
CID 57452877
4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylic acid;ethyl 4-[(4-chlorophenyl)methyl]-1H-pyrrole-2-carboxylate
CID 160807804
ethyl 4-bromo-1H-pyrrole-2-carboxylate
CID 5324607
ethyl 4-(4-bromophenyl)-1H-pyrrole-2-carboxylate
CID 14643812
ethyl 2-(5-benzoyl-1H-pyrrol-3-yl)acetate
CID 14611895
ethyl 4-(4-hydroxyphenyl)-1H-pyrrole-2-carboxylate;ethyl 4-(4-phenylmethoxyphenyl)-1H-pyrrole-2-carboxylate
CID 159312898
ethyl 4-(pyridine-2-carbonyl)-1H-pyrrole-2-carboxylate
CID 168911940
ethyl 4-ethylsulfonyl-1H-pyrrole-2-carboxylate
CID 99990576
ethyl 4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 5383640
ethyl 4-(2-phenyl-1,3-oxazol-4-yl)-1H-pyrrole-2-carboxylate
CID 159374532
ethyl 4-(benzotriazol-1-yl)-1H-pyrrole-2-carboxylate
CID 11043346
ethyl 4-sulfanylidene-1H-pyridine-2-carboxylate
CID 119084000

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate (CID 10083898) is ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(Cc2ccccc2CO)c[nH]1.
What is the InChIKey of ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is JTNYTGBVSUKUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-15(18)14-8-11(9-16-14)7-12-5-3-4-6-13(12)10-17/h3-6,8-9,16-17H,2,7,10H2,1H3.
What are the key properties of ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate?
ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(hydroxymethyl)phenyl]methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10083898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).