2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid

C12H14N2O3 — CID 112547658

IUPAC2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H14N2O3/c1-14(7-11(15)16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,13H,5-7H2,1H3,(H,15,16)
InChIKeyDFONKKBWVOWZSI-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.45
Rot. Bonds3

About 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid

2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid (PubChem CID 112547658) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
PubChem CID112547658
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2
InChIInChI=1S/C12H14N2O3/c1-14(7-11(15)16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,13H,5-7H2,1H3,(H,15,16)
InChIKeyDFONKKBWVOWZSI-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2,3-dihydro-1H-isoindole-5-carbonyl(ethyl)amino]acetic acid
CID 112547700
N-methyl-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999072
N-[(4-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998007
N-(2-cyanoethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997858
N-(1H-imidazol-2-ylmethyl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103999017
N-(1-hydroxy-2-methylpropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113475632
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998544
N-[2-(dimethylamino)-2-oxoethyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997919
1-(2,3-dihydro-1H-isoindol-5-yl)propan-1-one
CID 116612892
2-[(3-hydroxy-4-methylbenzoyl)-methylamino]acetic acid
CID 16772669
N,N-bis(cyanomethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997742
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-isoindole-5-carboxamide
CID 113363642

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid?
The IUPAC name of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid (CID 112547658) is 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid.
What is the SMILES notation for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid?
The canonical SMILES for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid is CN(CC(=O)O)C(=O)c1ccc2c(c1)CNC2.
What is the InChIKey of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid?
The InChIKey is DFONKKBWVOWZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-14(7-11(15)16)12(17)8-2-3-9-5-13-6-10(9)4-8/h2-4,13H,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid?
2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid has a molecular weight of 234.25 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1H-isoindole-5-carbonyl(methyl)amino]acetic acid is sourced from PubChem (CID 112547658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).