(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid

C17H21N3O3 — CID 97189990

IUPAC(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
SMILESCN(CCc1cnn(C)c1)[C@@H](C(=O)O)c1cccc2c1OCC2
InChIInChI=1S/C17H21N3O3/c1-19(8-6-12-10-18-20(2)11-12)15(17(21)22)14-5-3-4-13-7-9-23-16(13)14/h3-5,10-11,15H,6-9H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyDNYSSDUBTWVIMJ-OAHLLOKOSA-N
MW315.37 g/mol
LogP1.66
Rot. Bonds6

About (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid

(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid (PubChem CID 97189990) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
PubChem CID97189990
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid
SMILESCN(CCc1cnn(C)c1)[C@@H](C(=O)O)c1cccc2c1OCC2
InChIInChI=1S/C17H21N3O3/c1-19(8-6-12-10-18-20(2)11-12)15(17(21)22)14-5-3-4-13-7-9-23-16(13)14/h3-5,10-11,15H,6-9H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyDNYSSDUBTWVIMJ-OAHLLOKOSA-N
XLogP1.66
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]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 (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The IUPAC name of (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid (CID 97189990) is (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The canonical SMILES for (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid is CN(CCc1cnn(C)c1)[C@@H](C(=O)O)c1cccc2c1OCC2.
What is the InChIKey of (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
The InChIKey is DNYSSDUBTWVIMJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19(8-6-12-10-18-20(2)11-12)15(17(21)22)14-5-3-4-13-7-9-23-16(13)14/h3-5,10-11,15H,6-9H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid?
(2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1-benzofuran-7-yl)-2-[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 97189990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).