4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid

C20H37NO3 — CID 71003494

IUPAC4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)CC
InChIInChI=1S/C20H37NO3/c1-7-19(3,4)11-15-13-21(17(22)9-10-18(23)24)14-16(15)12-20(5,6)8-2/h15-16H,7-14H2,1-6H3,(H,23,24)
InChIKeyJWFKLZZQPOTXCE-UHFFFAOYSA-N
MW339.52 g/mol
LogP4.58
Rot. Bonds9

About 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid

4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 71003494) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID71003494
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)CC
InChIInChI=1S/C20H37NO3/c1-7-19(3,4)11-15-13-21(17(22)9-10-18(23)24)14-16(15)12-20(5,6)8-2/h15-16H,7-14H2,1-6H3,(H,23,24)
InChIKeyJWFKLZZQPOTXCE-UHFFFAOYSA-N
XLogP4.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Dodecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111996
1-Octadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111995
1-Hexadecyl-5-oxopyrrolidine-3-carboxylic acid
CID 54217949
1-Tetradecyl-5-oxopyrrolidine-3-carboxylic acid
CID 111997
1-Docosyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023567
1-(2-Ethylhexyl)-5-oxopyrrolidine-3-carboxylic acid
CID 53215499
5-Oxo-1-(3,5,5-trimethylhexyl)pyrrolidine-3-carboxylic acid
CID 54761689
4-(3,4-Diethylpyrrolidin-1-yl)-4-oxobutanoic acid
CID 58091796
4-[[4-(Aminomethyl)-2-(2,2-dimethylpropyl)-5,5-dimethylhexyl]amino]-4-oxobutanoic acid
CID 59109192
4-[Methyl(3,7,11,15-tetramethylhexadecyl)amino]-4-oxobutanoic acid
CID 59900011
1-(2-Tert-butyl-cyclohexyl)-5-oxo-pyrrolidine-3-carboxylic acid
CID 69669983
4-[3-(3-Methylcyclobutyl)pyrrolidin-1-yl]-4-oxobutanoic acid
CID 70876742

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 71003494) is 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)CC.
What is the InChIKey of 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is JWFKLZZQPOTXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c1-7-19(3,4)11-15-13-21(17(22)9-10-18(23)24)14-16(15)12-20(5,6)8-2/h15-16H,7-14H2,1-6H3,(H,23,24).
What are the key properties of 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 339.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-bis(2,2-dimethylbutyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71003494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).