2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C28H37FN2O4 — CID 22322865

IUPAC2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CC1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34)
InChIKeyAKFPXVDFBYGECM-UHFFFAOYSA-N
MW484.61 g/mol
LogP4.94
Rot. Bonds12

About 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 22322865) has the molecular formula C28H37FN2O4 and a molecular weight of 484.61 g/mol. Its IUPAC name is 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID22322865
Molecular FormulaC28H37FN2O4
Molecular Weight484.61 g/mol
Exact Mass484.27
IUPAC Name2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CC1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)C1C(=O)O
InChIInChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34)
InChIKeyAKFPXVDFBYGECM-UHFFFAOYSA-N
XLogP4.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.61
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 22322865) is 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CC1(c2ccc(OC)cc2)NCC(c2ccc(F)cc2)C1C(=O)O.
What is the InChIKey of 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AKFPXVDFBYGECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O4/c1-4-6-16-31(17-7-5-2)25(32)18-28(21-10-14-23(35-3)15-11-21)26(27(33)34)24(19-30-28)20-8-12-22(29)13-9-20/h8-15,24,26,30H,4-7,16-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 484.61 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dibutylamino)-2-oxoethyl]-4-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).