1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid

C13H23NO3 — CID 54761688

IUPAC1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCC1C(=O)N(CCCC)CC1C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-5-7-10-11(13(16)17)9-14(12(10)15)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyJVFUBFMJWDWJIB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.14
Rot. Bonds7

About 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid

1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 54761688) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID54761688
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCCCCC1C(=O)N(CCCC)CC1C(=O)O
InChIInChI=1S/C13H23NO3/c1-3-5-7-10-11(13(16)17)9-14(12(10)15)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,17)
InChIKeyJVFUBFMJWDWJIB-UHFFFAOYSA-N
XLogP2.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Pyrrolidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 2837862
(4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-octylpyrrolidine-3-carboxylic acid
CID 163670850
(3R,4R)-1-(cyclohexanecarbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980215
1-(3-Cyclohexylbutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258132
1-(2-Ethylhexanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259198
1-(3-Ethylheptanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259487
(3S,4S)-1-(3-ethylheptanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951354
(3S,4S)-1-(3-fluorocyclohexanecarbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122126142
rac-(3R,4R)-4-cyclopentyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 165911413
2-Acetyl-6,6-difluoro-2-azaspiro[4.6]undecane-4-carboxylic acid
CID 165915251
rac-(3R,4R)-4-cyclohexyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 165931449
rac-(3R,4R)-4-(cyclopropylmethyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 165936358

Frequently Asked Questions

What is the IUPAC name of 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid (CID 54761688) is 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid is CCCCC1C(=O)N(CCCC)CC1C(=O)O.
What is the InChIKey of 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is JVFUBFMJWDWJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-5-7-10-11(13(16)17)9-14(12(10)15)8-6-4-2/h10-11H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid?
1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 241.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibutyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 54761688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).