2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid

C23H26Cl2N2O4 — CID 6603876

IUPAC2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyJKYJSFISYHSNOE-NRFANRHFSA-N
MW465.38 g/mol
LogP4.29
Rot. Bonds9

About 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid

2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid (PubChem CID 6603876) has the molecular formula C23H26Cl2N2O4 and a molecular weight of 465.38 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid
PubChem CID6603876
Molecular FormulaC23H26Cl2N2O4
Molecular Weight465.38 g/mol
Exact Mass464.13
IUPAC Name2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)/t21-/m0/s1
InChIKeyJKYJSFISYHSNOE-NRFANRHFSA-N
XLogP4.29
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid (CID 6603876) is 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?
The InChIKey is JKYJSFISYHSNOE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)/t21-/m0/s1.
What are the key properties of 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid?
2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid has a molecular weight of 465.38 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid is sourced from PubChem (CID 6603876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).