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

C21H25NO5 — CID 11855324

IUPAC5-[[(2R)-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-/m1/s1
InChIKeyBADIOVUTPYVHGM-MRXNPFEDSA-N
MW371.43 g/mol
LogP3.99
Rot. Bonds6

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

5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (PubChem CID 11855324) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid
PubChem CID11855324
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name5-[[(2R)-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-/m1/s1
InChIKeyBADIOVUTPYVHGM-MRXNPFEDSA-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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid (CID 11855324) is 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(2R)-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-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
The InChIKey is BADIOVUTPYVHGM-MRXNPFEDSA-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-/m1/s1.
What are the key properties of 5-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid?
5-[[(2R)-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-[[(2R)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 11855324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).