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

C22H23N3O4 — CID 139576145

IUPAC2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(NC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C22H23N3O4/c23-12-14-3-1-4-15(9-14)18-11-17(10-16-6-8-29-21(16)18)24-22(28)19-5-2-7-25(19)13-20(26)27/h1,3-4,6,8-11,19H,2,5,7,12-13,23H2,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyVBBHFUWLDXIVHA-LJQANCHMSA-N
MW393.44 g/mol
LogP3.05
Rot. Bonds6

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

2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid (PubChem CID 139576145) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
PubChem CID139576145
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid
SMILESNCc1cccc(-c2cc(NC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1
InChIInChI=1S/C22H23N3O4/c23-12-14-3-1-4-15(9-14)18-11-17(10-16-6-8-29-21(16)18)24-22(28)19-5-2-7-25(19)13-20(26)27/h1,3-4,6,8-11,19H,2,5,7,12-13,23H2,(H,24,28)(H,26,27)/t19-/m1/s1
InChIKeyVBBHFUWLDXIVHA-LJQANCHMSA-N
XLogP3.05
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid (CID 139576145) is 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid is NCc1cccc(-c2cc(NC(=O)[C@H]3CCCN3CC(=O)O)cc3ccoc23)c1.
What is the InChIKey of 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is VBBHFUWLDXIVHA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H23N3O4/c23-12-14-3-1-4-15(9-14)18-11-17(10-16-6-8-29-21(16)18)24-22(28)19-5-2-7-25(19)13-20(26)27/h1,3-4,6,8-11,19H,2,5,7,12-13,23H2,(H,24,28)(H,26,27)/t19-/m1/s1.
What are the key properties of 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]carbamoyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 139576145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).