3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid

C16H18N2O4 — CID 119257393

IUPAC3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CN2Cc3ccccc3C2=O)C1
InChIInChI=1S/C16H18N2O4/c1-16(15(21)22)6-7-17(10-16)13(19)9-18-8-11-4-2-3-5-12(11)14(18)20/h2-5H,6-10H2,1H3,(H,21,22)
InChIKeySUYBNXNEQOUQEW-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.97
Rot. Bonds3

About 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119257393) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119257393
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)CN2Cc3ccccc3C2=O)C1
InChIInChI=1S/C16H18N2O4/c1-16(15(21)22)6-7-17(10-16)13(19)9-18-8-11-4-2-3-5-12(11)14(18)20/h2-5H,6-10H2,1H3,(H,21,22)
InChIKeySUYBNXNEQOUQEW-UHFFFAOYSA-N
XLogP0.97
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-methyl-1-[2-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 125133836
3-methyl-1-[2-(4-oxoquinazolin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119257047
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
CID 177445299
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
3-methyl-1-[3-(4-propan-2-ylphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119256999
3-methyl-1-[3-(5-phenyl-1H-pyrrol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119256480
(3R)-1-[(3S)-3-(2-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686206
(3-oxo-1H-isoindol-2-yl)methyl acetate
CID 23274019
(3S)-1-[2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681473
1-(3,4-diphenylbutanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257616
2-(aminomethyl)-3H-isoindol-1-one
CID 143012246

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid (CID 119257393) is 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)CN2Cc3ccccc3C2=O)C1.
What is the InChIKey of 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SUYBNXNEQOUQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-16(15(21)22)6-7-17(10-16)13(19)9-18-8-11-4-2-3-5-12(11)14(18)20/h2-5H,6-10H2,1H3,(H,21,22).
What are the key properties of 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-oxo-1H-isoindol-2-yl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).