(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid

C17H18N2O5 — CID 164643870

IUPAC(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)N1CCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O5/c1-10(9-14(20)18-8-4-7-13(18)17(23)24)19-15(21)11-5-2-3-6-12(11)16(19)22/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,23,24)/t10?,13-/m1/s1
InChIKeyNXMBCDBMDGOSCN-JLOHTSLTSA-N
MW330.34 g/mol
LogP1.14
Rot. Bonds4

About (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 164643870) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID164643870
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CC(=O)N1CCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H18N2O5/c1-10(9-14(20)18-8-4-7-13(18)17(23)24)19-15(21)11-5-2-3-6-12(11)16(19)22/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,23,24)/t10?,13-/m1/s1
InChIKeyNXMBCDBMDGOSCN-JLOHTSLTSA-N
XLogP1.14
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 22665663
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
(2R)-1-(3-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 119372031
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
(2R)-1-[(3S)-3-pyridin-4-ylbutanoyl]pyrrolidine-2-carboxylic acid
CID 125149822
(2S)-1-(3,4-diphenylbutanoyl)pyrrolidine-2-carboxylic acid
CID 119364861
(2S)-1-[(3R)-3-(2-fluorophenyl)butanoyl]piperidine-2-carboxylic acid
CID 99639914
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 122065095
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312
(2S)-1-[3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 119365695
[2-[(2S)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8569951

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid (CID 164643870) is (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid is CC(CC(=O)N1CCC[C@@H]1C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NXMBCDBMDGOSCN-JLOHTSLTSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-10(9-14(20)18-8-4-7-13(18)17(23)24)19-15(21)11-5-2-3-6-12(11)16(19)22/h2-3,5-6,10,13H,4,7-9H2,1H3,(H,23,24)/t10?,13-/m1/s1.
What are the key properties of (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 164643870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).