(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

C17H18N2O5 — CID 122065095

IUPAC(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)N1CCC[C@H]1C(=O)O)C2=O
InChIInChI=1S/C17H18N2O5/c1-9-5-6-11-12(8-9)16(22)19(15(11)21)10(2)14(20)18-7-3-4-13(18)17(23)24/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,23,24)/t10?,13-/m0/s1
InChIKeyFQJRDANXEYOHCC-HQVZTVAUSA-N
MW330.34 g/mol
LogP1.06
Rot. Bonds3

About (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 122065095) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID122065095
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(c1)C(=O)N(C(C)C(=O)N1CCC[C@H]1C(=O)O)C2=O
InChIInChI=1S/C17H18N2O5/c1-9-5-6-11-12(8-9)16(22)19(15(11)21)10(2)14(20)18-7-3-4-13(18)17(23)24/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,23,24)/t10?,13-/m0/s1
InChIKeyFQJRDANXEYOHCC-HQVZTVAUSA-N
XLogP1.06
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.06
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

(2S)-1-[2-(2-chloro-5-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365437
(2S)-1-[(2S)-2-(3-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92920729
(2R)-1-[3-(1,3-dioxoisoindol-2-yl)butanoyl]pyrrolidine-2-carboxylic acid
CID 164643870
1-[2-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239889
(2R)-1-[2-amino-2-(4-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 106312491
2-[methyl-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]amino]acetic acid
CID 119346595
(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10060528
(2R)-1-[2-(4-methylanilino)-2-oxoacetyl]pyrrolidine-2-carboxylic acid
CID 78922047
1-(2-anilinopropanoyl)pyrrolidine-2-carboxylic acid
CID 18623712
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
1-(2,4,6-trimethylbenzoyl)pyrrolidine-2-carboxylic acid
CID 15324304

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 122065095) is (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc2c(c1)C(=O)N(C(C)C(=O)N1CCC[C@H]1C(=O)O)C2=O.
What is the InChIKey of (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FQJRDANXEYOHCC-HQVZTVAUSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-9-5-6-11-12(8-9)16(22)19(15(11)21)10(2)14(20)18-7-3-4-13(18)17(23)24/h5-6,8,10,13H,3-4,7H2,1-2H3,(H,23,24)/t10?,13-/m0/s1.
What are the key properties of (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122065095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).