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

C14H18N2O3 — CID 103999710

IUPAC2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H18N2O3/c1-3-6-15(2)14(19)16-8-11-5-4-10(13(17)18)7-12(11)9-16/h4-5,7H,3,6,8-9H2,1-2H3,(H,17,18)
InChIKeyPATWTCZGDBRTOH-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.16
Rot. Bonds3

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

2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 103999710) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID103999710
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESCCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C14H18N2O3/c1-3-6-15(2)14(19)16-8-11-5-4-10(13(17)18)7-12(11)9-16/h4-5,7H,3,6,8-9H2,1-2H3,(H,17,18)
InChIKeyPATWTCZGDBRTOH-UHFFFAOYSA-N
XLogP2.16
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[propyl(prop-2-ynyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999848
2-[(2-amino-2-oxoethyl)-ethylcarbamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103103434
1-[methyl(propyl)carbamoyl]-2,3-dihydroindole-5-carboxylic acid
CID 61195869
2-[butyl(methyl)sulfamoyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997398
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-(3-methylsulfanylpropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 113363484
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-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 103999710) is 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is CCCN(C)C(=O)N1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is PATWTCZGDBRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-6-15(2)14(19)16-8-11-5-4-10(13(17)18)7-12(11)9-16/h4-5,7H,3,6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propyl)carbamoyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 103999710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).