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

C18H33NO3 — CID 71289871

IUPAC4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)C
InChIInChI=1S/C18H33NO3/c1-6-18(4,5)10-15-12-19(11-14(15)9-13(2)3)16(20)7-8-17(21)22/h13-15H,6-12H2,1-5H3,(H,21,22)
InChIKeyWRDOQHVCKPXJAY-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.80
Rot. Bonds8

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

4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (PubChem CID 71289871) has the molecular formula C18H33NO3 and a molecular weight of 311.47 g/mol. Its IUPAC name is 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
PubChem CID71289871
Molecular FormulaC18H33NO3
Molecular Weight311.47 g/mol
Exact Mass311.25
IUPAC Name4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid
SMILESCCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)C
InChIInChI=1S/C18H33NO3/c1-6-18(4,5)10-15-12-19(11-14(15)9-13(2)3)16(20)7-8-17(21)22/h13-15H,6-12H2,1-5H3,(H,21,22)
InChIKeyWRDOQHVCKPXJAY-UHFFFAOYSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.80
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-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid (CID 71289871) is 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is CCC(C)(C)CC1CN(C(=O)CCC(=O)O)CC1CC(C)C.
What is the InChIKey of 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
The InChIKey is WRDOQHVCKPXJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO3/c1-6-18(4,5)10-15-12-19(11-14(15)9-13(2)3)16(20)7-8-17(21)22/h13-15H,6-12H2,1-5H3,(H,21,22).
What are the key properties of 4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid?
4-[3-(2,2-dimethylbutyl)-4-(2-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid has a molecular weight of 311.47 g/mol, XLogP of 3.80, 8 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-methylpropyl)pyrrolidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 71289871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).