3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid

C15H19NO4 — CID 22253006

IUPAC3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESCCC(C)Oc1cc(C(=O)O)cc(N2CCCC2=O)c1
InChIInChI=1S/C15H19NO4/c1-3-10(2)20-13-8-11(15(18)19)7-12(9-13)16-6-4-5-14(16)17/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyHEPKEFMIIJCJMH-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.69
Rot. Bonds5

About 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid

3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid (PubChem CID 22253006) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
PubChem CID22253006
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid
SMILESCCC(C)Oc1cc(C(=O)O)cc(N2CCCC2=O)c1
InChIInChI=1S/C15H19NO4/c1-3-10(2)20-13-8-11(15(18)19)7-12(9-13)16-6-4-5-14(16)17/h7-10H,3-6H2,1-2H3,(H,18,19)
InChIKeyHEPKEFMIIJCJMH-UHFFFAOYSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(2-oxopyrrolidin-1-yl)phenoxy]propanoic acid
CID 103337920
1-[3-(3-oxopentan-2-yloxy)phenyl]pyrrolidin-2-one
CID 64865890
methyl 3-(3-methoxypropoxy)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69360235
3-(2-oxopiperidin-1-yl)benzoic acid
CID 24689039
3-acetamido-5-(2-oxopyrrolidin-1-yl)benzoic acid
CID 22253004
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
2-[[(2R)-butan-2-yl]-[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetic acid
CID 124684573
5-methylbenzene-1,3-dicarboxylic acid;1-phenylpyrrolidin-2-one
CID 174500100
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
[(1S)-1-cyanoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728071
methyl 3-(2-methylpropylamino)-5-(2-oxopyrrolidin-1-yl)benzoate
CID 69358703
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 9470704

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid (CID 22253006) is 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid is CCC(C)Oc1cc(C(=O)O)cc(N2CCCC2=O)c1.
What is the InChIKey of 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid?
The InChIKey is HEPKEFMIIJCJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-10(2)20-13-8-11(15(18)19)7-12(9-13)16-6-4-5-14(16)17/h7-10H,3-6H2,1-2H3,(H,18,19).
What are the key properties of 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid?
3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5-(2-oxopyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 22253006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).