1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C22H34N2O4 — CID 142751983

IUPAC1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1CCC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O4/c1-4-6-13-23(14-7-5-2)20(25)16-24-15-12-19(22(26)27)21(24)17-8-10-18(28-3)11-9-17/h8-11,19,21H,4-7,12-16H2,1-3H3,(H,26,27)
InChIKeyGHFMARKUEXTYCQ-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.57
Rot. Bonds11

About 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 142751983) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID142751983
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Name1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCCCN(CCCC)C(=O)CN1CCC(C(=O)O)C1c1ccc(OC)cc1
InChIInChI=1S/C22H34N2O4/c1-4-6-13-23(14-7-5-2)20(25)16-24-15-12-19(22(26)27)21(24)17-8-10-18(28-3)11-9-17/h8-11,19,21H,4-7,12-16H2,1-3H3,(H,26,27)
InChIKeyGHFMARKUEXTYCQ-UHFFFAOYSA-N
XLogP3.57
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibutyl-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 174948159
(2R,3R,4S)-1-[2-(dibutylamino)-2-oxoethyl]-4-(1,3-dioxol-4-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11155412
[(2R,3S)-2-(4-methoxyphenyl)-1-pentylpyrrolidin-3-yl]-phenylmethanone
CID 101197737
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
4-(3H-benzimidazol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69142293
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
2-(4-methoxyphenyl)-1-phenylpyrrolidine-3-carboxylic acid
CID 53435681
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322637
1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 142751983) is 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCCCN(CCCC)C(=O)CN1CCC(C(=O)O)C1c1ccc(OC)cc1.
What is the InChIKey of 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GHFMARKUEXTYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-4-6-13-23(14-7-5-2)20(25)16-24-15-12-19(22(26)27)21(24)17-8-10-18(28-3)11-9-17/h8-11,19,21H,4-7,12-16H2,1-3H3,(H,26,27).
What are the key properties of 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 390.52 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 142751983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).