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

C19H35NO3 — CID 71290345

IUPAC4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C19H35NO3/c1-7-19(5,6)11-15-13-20(16(21)8-9-17(22)23)12-14(15)10-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23)
InChIKeyPXKBDTGLIPXOCP-UHFFFAOYSA-N
MW325.49 g/mol
LogP4.19
Rot. Bonds7

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

4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 71290345) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID71290345
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C
InChIInChI=1S/C19H35NO3/c1-7-19(5,6)11-15-13-20(16(21)8-9-17(22)23)12-14(15)10-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23)
InChIKeyPXKBDTGLIPXOCP-UHFFFAOYSA-N
XLogP4.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 54.19
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-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 71290345) is 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)(C)C.
What is the InChIKey of 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is PXKBDTGLIPXOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-7-19(5,6)11-15-13-20(16(21)8-9-17(22)23)12-14(15)10-18(2,3)4/h14-15H,7-13H2,1-6H3,(H,22,23).
What are the key properties of 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 325.49 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2-dimethylbutyl)-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71290345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).