1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid

C21H26N2O8 — CID 22717245

IUPAC1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCCC2C(=O)O)c1OCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H26N2O8/c1-13-5-2-8-16(30-11-17(24)22-9-3-6-14(22)20(26)27)19(13)31-12-18(25)23-10-4-7-15(23)21(28)29/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyHQRPKIIMKZIGFR-UHFFFAOYSA-N
MW434.45 g/mol
LogP0.90
Rot. Bonds8

About 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 22717245) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID22717245
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCC(=O)N2CCCC2C(=O)O)c1OCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C21H26N2O8/c1-13-5-2-8-16(30-11-17(24)22-9-3-6-14(22)20(26)27)19(13)31-12-18(25)23-10-4-7-15(23)21(28)29/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyHQRPKIIMKZIGFR-UHFFFAOYSA-N
XLogP0.90
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-[2-[2-(trifluoromethyl)phenoxy]acetyl]pyrrolidine-2-carboxylic acid
CID 119355551
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
1-[2-(3-methylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092194
(2R)-1-[2-(3-acetylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 119370741
1-[2-(2,6-dimethylanilino)acetyl]pyrrolidine-2-carboxylic acid
CID 119356104
2-(2,6-dimethylphenoxy)-1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124596074
(2R)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78921941
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid (CID 22717245) is 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid is Cc1cccc(OCC(=O)N2CCCC2C(=O)O)c1OCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HQRPKIIMKZIGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-13-5-2-8-16(30-11-17(24)22-9-3-6-14(22)20(26)27)19(13)31-12-18(25)23-10-4-7-15(23)21(28)29/h2,5,8,14-15H,3-4,6-7,9-12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 434.45 g/mol, XLogP of 0.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-carboxypyrrolidin-1-yl)-2-oxoethoxy]-3-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22717245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).