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

C21H26N2O8 — CID 54115829

IUPAC(2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)cccc1OCC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C21H26N2O8/c1-13-16(30-11-18(24)22-9-3-5-14(22)20(26)27)7-2-8-17(13)31-12-19(25)23-10-4-6-15(23)21(28)29/h2,7-8,14-15H,3-6,9-12H2,1H3,(H,26,27)(H,28,29)/t14-,15-/m1/s1
InChIKeyNKHBJPXOOWNRAW-HUUCEWRRSA-N
MW434.45 g/mol
LogP0.90
Rot. Bonds8

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

(2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 54115829) has the molecular formula C21H26N2O8 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID54115829
Molecular FormulaC21H26N2O8
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name(2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)cccc1OCC(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C21H26N2O8/c1-13-16(30-11-18(24)22-9-3-5-14(22)20(26)27)7-2-8-17(13)31-12-19(25)23-10-4-6-15(23)21(28)29/h2,7-8,14-15H,3-6,9-12H2,1H3,(H,26,27)(H,28,29)/t14-,15-/m1/s1
InChIKeyNKHBJPXOOWNRAW-HUUCEWRRSA-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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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid (CID 54115829) is (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid is Cc1c(OCC(=O)N2CCC[C@@H]2C(=O)O)cccc1OCC(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NKHBJPXOOWNRAW-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H26N2O8/c1-13-16(30-11-18(24)22-9-3-5-14(22)20(26)27)7-2-8-17(13)31-12-19(25)23-10-4-6-15(23)21(28)29/h2,7-8,14-15H,3-6,9-12H2,1H3,(H,26,27)(H,28,29)/t14-,15-/m1/s1.
What are the key properties of (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-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 (2R)-1-[2-[3-[2-[(2R)-2-carboxypyrrolidin-1-yl]-2-oxoethoxy]-2-methylphenoxy]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54115829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).