2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid

C18H21NO6 — CID 66894384

IUPAC2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
SMILESCOc1ccccc1OC1=CC(=O)N(C(C[C@@H]2CCCO2)C(=O)O)C1
InChIInChI=1S/C18H21NO6/c1-23-15-6-2-3-7-16(15)25-13-10-17(20)19(11-13)14(18(21)22)9-12-5-4-8-24-12/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H,21,22)/t12-,14?/m0/s1
InChIKeyAWFYHOFMWRTCQC-NBFOIZRFSA-N
MW347.37 g/mol
LogP1.82
Rot. Bonds7

About 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid

2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid (PubChem CID 66894384) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
PubChem CID66894384
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid
SMILESCOc1ccccc1OC1=CC(=O)N(C(C[C@@H]2CCCO2)C(=O)O)C1
InChIInChI=1S/C18H21NO6/c1-23-15-6-2-3-7-16(15)25-13-10-17(20)19(11-13)14(18(21)22)9-12-5-4-8-24-12/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H,21,22)/t12-,14?/m0/s1
InChIKeyAWFYHOFMWRTCQC-NBFOIZRFSA-N
XLogP1.82
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid?
The IUPAC name of 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid (CID 66894384) is 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid.
What is the SMILES notation for 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid?
The canonical SMILES for 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid is COc1ccccc1OC1=CC(=O)N(C(C[C@@H]2CCCO2)C(=O)O)C1.
What is the InChIKey of 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid?
The InChIKey is AWFYHOFMWRTCQC-NBFOIZRFSA-N. The full InChI is InChI=1S/C18H21NO6/c1-23-15-6-2-3-7-16(15)25-13-10-17(20)19(11-13)14(18(21)22)9-12-5-4-8-24-12/h2-3,6-7,10,12,14H,4-5,8-9,11H2,1H3,(H,21,22)/t12-,14?/m0/s1.
What are the key properties of 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid?
2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxyphenoxy)-5-oxo-2H-pyrrol-1-yl]-3-[(2S)-oxolan-2-yl]propanoic acid is sourced from PubChem (CID 66894384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).