3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid

C16H21NO2 — CID 117402376

IUPAC3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)CN(C1CC1)C2
InChIInChI=1S/C16H21NO2/c1-16(2,8-15(18)19)13-4-3-11-9-17(14-5-6-14)10-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyGHVGUGQWHMWCNQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.92
Rot. Bonds4

About 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid

3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid (PubChem CID 117402376) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
PubChem CID117402376
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1ccc2c(c1)CN(C1CC1)C2
InChIInChI=1S/C16H21NO2/c1-16(2,8-15(18)19)13-4-3-11-9-17(14-5-6-14)10-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,19)
InChIKeyGHVGUGQWHMWCNQ-UHFFFAOYSA-N
XLogP2.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-3-(1-methyl-2,3-dihydroindol-5-yl)butanoic acid
CID 117338677
2-[1-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)cyclopropyl]acetic acid
CID 117396653
3-methyl-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butanoic acid
CID 79829837
3-(2,3-dihydro-1H-indol-5-yl)-3-methylbutanoic acid
CID 116998166
3-(4-cyclopropyl-3-fluorophenyl)-3-methylbutanoic acid
CID 117344907
6-(2-methylbutan-2-yl)-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71174188
3-cyclopropyl-3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117431438
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-methylbutanoic acid
CID 117424644
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)propanamide
CID 110459292
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480
2-(3,4-dimethylcyclohexyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999984
N-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)benzamide
CID 110461592

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid (CID 117402376) is 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1ccc2c(c1)CN(C1CC1)C2.
What is the InChIKey of 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid?
The InChIKey is GHVGUGQWHMWCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,8-15(18)19)13-4-3-11-9-17(14-5-6-14)10-12(11)7-13/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,18,19).
What are the key properties of 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid?
3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid has a molecular weight of 259.35 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-1,3-dihydroisoindol-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117402376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).