5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

C21H25NO5 — CID 24821537

IUPAC5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(N2C(=O)CC[C@H]2COCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)14-4-6-15(7-5-14)22-16(8-11-19(22)23)12-26-13-17-9-10-18(27-17)20(24)25/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyBADIOVUTPYVHGM-INIZCTEOSA-N
MW371.43 g/mol
LogP3.99
Rot. Bonds6

About 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid

5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (PubChem CID 24821537) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
PubChem CID24821537
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(N2C(=O)CC[C@H]2COCc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C21H25NO5/c1-21(2,3)14-4-6-15(7-5-14)22-16(8-11-19(22)23)12-26-13-17-9-10-18(27-17)20(24)25/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,24,25)/t16-/m0/s1
InChIKeyBADIOVUTPYVHGM-INIZCTEOSA-N
XLogP3.99
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid with MolForge

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Related Compounds

2-hydroxyethyl 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70964551
3-[[1-[4-(1-hydroxyhexyl)phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]benzoic acid
CID 70667399
methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70667388
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]furan-2-carboxylic acid
CID 112586962
1-(4-tert-butylphenyl)-5-methylpyrrolidin-2-one
CID 70667423
5-[(2-bromo-4-tert-butylphenoxy)methyl]furan-2-carboxylic acid
CID 20993310
5-[[4-(2-cyclohexylpropan-2-yl)phenoxy]methyl]furan-2-carboxylic acid
CID 10382765
methyl 3-[[1-(4-formylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]benzoate
CID 76650529
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-nitrophenyl)pyrrolidin-2-one
CID 11268145
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
5-[[(1S,2R)-3-oxo-2-[2-(3-propan-2-ylphenyl)ethyl]cyclopentyl]methoxymethyl]furan-2-carboxylic acid
CID 71130878

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (CID 24821537) is 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(N2C(=O)CC[C@H]2COCc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The InChIKey is BADIOVUTPYVHGM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO5/c1-21(2,3)14-4-6-15(7-5-14)22-16(8-11-19(22)23)12-26-13-17-9-10-18(27-17)20(24)25/h4-7,9-10,16H,8,11-13H2,1-3H3,(H,24,25)/t16-/m0/s1.
What are the key properties of 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 24821537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).