2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

C16H18N2O3 — CID 103999848

IUPAC2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESC#CCN(CCC)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H18N2O3/c1-3-7-17(8-4-2)16(21)18-10-13-6-5-12(15(19)20)9-14(13)11-18/h1,5-6,9H,4,7-8,10-11H2,2H3,(H,19,20)
InChIKeyNJRYWWZJFYRBLN-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds4

About 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999848) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999848
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESC#CCN(CCC)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H18N2O3/c1-3-7-17(8-4-2)16(21)18-10-13-6-5-12(15(19)20)9-14(13)11-18/h1,5-6,9H,4,7-8,10-11H2,2H3,(H,19,20)
InChIKeyNJRYWWZJFYRBLN-UHFFFAOYSA-N
XLogP2.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999710
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434
N-propyl-N-prop-2-ynylpyrrolidine-1-carboxamide
CID 78969952
2-[methyl(2-methylsulfanylethyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999862
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999723
2-(2-prop-2-ynylsulfanylethylcarbamoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106431270
2-(2-ethoxyacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997130
2-(2-propan-2-ylsulfanylacetyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363473
2-[2-[(2-methylpropan-2-yl)oxy]acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997266
2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997398
2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282

Frequently Asked Questions

What is the IUPAC name of 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999848) is 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is C#CCN(CCC)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is NJRYWWZJFYRBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-7-17(8-4-2)16(21)18-10-13-6-5-12(15(19)20)9-14(13)11-18/h1,5-6,9H,4,7-8,10-11H2,2H3,(H,19,20).
What are the key properties of 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).