4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid

C18H23NO6 — CID 20738223

IUPAC4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
SMILESCC(C)CC(=O)N1CCCC1COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H23NO6/c1-11(2)8-16(20)19-7-3-4-12(19)10-25-13-5-6-14(17(21)22)15(9-13)18(23)24/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHDXDWGQHSDAELA-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.50
Rot. Bonds7

About 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid

4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid (PubChem CID 20738223) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid.

Molecular Properties

Compound Name4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
PubChem CID20738223
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid
SMILESCC(C)CC(=O)N1CCCC1COc1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C18H23NO6/c1-11(2)8-16(20)19-7-3-4-12(19)10-25-13-5-6-14(17(21)22)15(9-13)18(23)24/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyHDXDWGQHSDAELA-UHFFFAOYSA-N
XLogP2.50
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-6-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 20738434
3-amino-3-cyclopropyl-1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 86788189
1-[2-(phenoxymethyl)pyrrolidin-1-yl]propan-1-one
CID 142036385
4-[(1-propanoylpyrrolidin-2-yl)methoxy]-N-propan-2-ylbenzamide
CID 50846264
4-[2-[1-(3-methylbutanoyl)pyrrolidin-2-yl]ethyl]benzoic acid
CID 20738231
1-[(2S)-2-[(3-amino-2-isocyanophenoxy)methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 123629594
(2S)-2-[(4-fluorophenoxy)methyl]-N,N-dimethylpyrrolidine-1-carboxamide
CID 138053708
1-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 110357875
4-[[(2S)-4-methoxy-1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]benzoic acid
CID 58804697
3-methyl-1-(2-phenylpyrrolidin-1-yl)butan-1-one
CID 110871522
(3S)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 97018474
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 62469314

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid?
The IUPAC name of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid (CID 20738223) is 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid.
What is the SMILES notation for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid?
The canonical SMILES for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid is CC(C)CC(=O)N1CCCC1COc1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid?
The InChIKey is HDXDWGQHSDAELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-11(2)8-16(20)19-7-3-4-12(19)10-25-13-5-6-14(17(21)22)15(9-13)18(23)24/h5-6,9,11-12H,3-4,7-8,10H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid?
4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid has a molecular weight of 349.38 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-methylbutanoyl)pyrrolidin-2-yl]methoxy]phthalic acid is sourced from PubChem (CID 20738223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).