diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate

C20H23NO7 — CID 101478667

IUPACdiethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1C(=O)OCC
InChIInChI=1S/C20H23NO7/c1-4-27-18(23)15-11-21(12-16(15)19(24)28-5-2)17(20(25)26-3)10-13-6-8-14(22)9-7-13/h6-9,11-12,17,22H,4-5,10H2,1-3H3/t17-/m0/s1
InChIKeyXAIIPMPTEHQZAZ-KRWDZBQOSA-N
MW389.40 g/mol
LogP2.50
Rot. Bonds8

About diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate

diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate (PubChem CID 101478667) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate
PubChem CID101478667
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namediethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate
SMILESCCOC(=O)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1C(=O)OCC
InChIInChI=1S/C20H23NO7/c1-4-27-18(23)15-11-21(12-16(15)19(24)28-5-2)17(20(25)26-3)10-13-6-8-14(22)9-7-13/h6-9,11-12,17,22H,4-5,10H2,1-3H3/t17-/m0/s1
InChIKeyXAIIPMPTEHQZAZ-KRWDZBQOSA-N
XLogP2.50
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-hydroxyphenyl)-2-pyrrol-1-ylpropanoate
CID 18625802
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 4663260
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
ethyl 3-amino-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoate
CID 121013946
azane;ethyl 2-amino-3-(4-hydroxyphenyl)propanoate;hydrofluoride
CID 174185401
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124

Frequently Asked Questions

What is the IUPAC name of diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate?
The IUPAC name of diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate (CID 101478667) is diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate.
What is the SMILES notation for diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate?
The canonical SMILES for diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate is CCOC(=O)c1cn([C@@H](Cc2ccc(O)cc2)C(=O)OC)cc1C(=O)OCC.
What is the InChIKey of diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate?
The InChIKey is XAIIPMPTEHQZAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23NO7/c1-4-27-18(23)15-11-21(12-16(15)19(24)28-5-2)17(20(25)26-3)10-13-6-8-14(22)9-7-13/h6-9,11-12,17,22H,4-5,10H2,1-3H3/t17-/m0/s1.
What are the key properties of diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate?
diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate has a molecular weight of 389.40 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 101478667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).