ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

C13H15NO3 — CID 135407263

IUPACethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(c2ccc(O)cc2)=N1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12-8-7-11(14-12)9-3-5-10(15)6-4-9/h3-6,12,15H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyGUILUBMVNSFFEQ-LBPRGKRZSA-N
MW233.27 g/mol
LogP1.91
Rot. Bonds3

About ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 135407263) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID135407263
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Nameethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCC(c2ccc(O)cc2)=N1
InChIInChI=1S/C13H15NO3/c1-2-17-13(16)12-8-7-11(14-12)9-3-5-10(15)6-4-9/h3-6,12,15H,2,7-8H2,1H3/t12-/m0/s1
InChIKeyGUILUBMVNSFFEQ-LBPRGKRZSA-N
XLogP1.91
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
ethyl (2R)-5-(2-chlorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 142588612
ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67462542
ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 145446733
ethyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 72965039
ethyl 1-[(4-hydroxyphenyl)methyl]piperidin-1-ium-4-carboxylate
CID 7047536
ethyl 4-oxocyclohexane-1-carboxylate;toluene
CID 174392547
ethyl (2S)-3-(4-hydroxyphenyl)pyrrolidine-2-carboxylate;hydrobromide
CID 69351683
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 538229
ethyl (1S,2R)-1,6-dihydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 18391522
ethyl 3-chloro-2-(4-hydroxyphenyl)cyclohexa-1,3-diene-1-carboxylate
CID 139886002
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129462996

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 135407263) is ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)[C@@H]1CCC(c2ccc(O)cc2)=N1.
What is the InChIKey of ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is GUILUBMVNSFFEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-17-13(16)12-8-7-11(14-12)9-3-5-10(15)6-4-9/h3-6,12,15H,2,7-8H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 135407263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).