3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid

C18H26N2O5 — CID 119912252

IUPAC3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC(=O)O)c1
InChIInChI=1S/C18H26N2O5/c1-19(10-8-18(22)23)12-17(21)20-9-4-5-15(20)14-11-13(24-2)6-7-16(14)25-3/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,22,23)
InChIKeyUARDHLDOPZJKGG-UHFFFAOYSA-N
MW350.42 g/mol
LogP1.77
Rot. Bonds8

About 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid

3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119912252) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119912252
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC(=O)O)c1
InChIInChI=1S/C18H26N2O5/c1-19(10-8-18(22)23)12-17(21)20-9-4-5-15(20)14-11-13(24-2)6-7-16(14)25-3/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,22,23)
InChIKeyUARDHLDOPZJKGG-UHFFFAOYSA-N
XLogP1.77
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 8793275
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanenitrile
CID 78822271
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluoro-N-methylanilino)ethanone
CID 60505327
2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 56550721
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methyl-N-propan-2-ylanilino)ethanone
CID 56549394
ethyl N-[2-[[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-ethylamino]acetyl]carbamate
CID 8792260
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 42961032
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid (CID 119912252) is 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid is COc1ccc(OC)c(C2CCCN2C(=O)CN(C)CCC(=O)O)c1.
What is the InChIKey of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is UARDHLDOPZJKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c1-19(10-8-18(22)23)12-17(21)20-9-4-5-15(20)14-11-13(24-2)6-7-16(14)25-3/h6-7,11,15H,4-5,8-10,12H2,1-3H3,(H,22,23).
What are the key properties of 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 350.42 g/mol, XLogP of 1.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119912252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).