2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid

C23H24N2O4 — CID 153201994

IUPAC2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(CC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C23H24N2O4/c24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28/h1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28)/t20-/m1/s1
InChIKeyWKCGAZKXBDLLEQ-HXUWFJFHSA-N
MW392.46 g/mol
LogP3.22
Rot. Bonds7

About 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid

2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid (PubChem CID 153201994) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
PubChem CID153201994
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(CC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C23H24N2O4/c24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28/h1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28)/t20-/m1/s1
InChIKeyWKCGAZKXBDLLEQ-HXUWFJFHSA-N
XLogP3.22
TPSA96.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-5-cyclopropylphenyl]acetic acid
CID 139560613
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-3-(furan-3-yl)phenyl]acetic acid
CID 139560835
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride
CID 158226138
2-[6-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethane
CID 153350494
ethyl 2-[1-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-2-yl]acetate
CID 166658112
[3-[5-[[(E)-but-2-en-2-yl]oxymethyl]-1-benzofuran-7-yl]phenyl]methanamine
CID 166942961
lithium;2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetic acid;ethyl 2-[4-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-1-benzofuran-5-yl]acetate;hydroxide
CID 161253092
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
2-[2-[[7-[3-(aminomethyl)phenyl]furo[3,2-b]pyridin-5-yl]methoxy]phenyl]acetic acid
CID 139559991
methyl 2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]benzoate
CID 139560996
[3-[5-[[2-(aminomethyl)-6-ethylphenoxy]methyl]-1-benzofuran-7-yl]phenyl]methanamine;formic acid
CID 156725019

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid (CID 153201994) is 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid is NCc1cccc(-c2cc(CC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is WKCGAZKXBDLLEQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N2O4/c24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28/h1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 153201994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).