2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid

C16H23NO2 — CID 117408085

IUPAC2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
SMILESCC(C)N1Cc2ccc(CC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C16H23NO2/c1-11(2)17-9-13-6-5-12(7-14(13)10-17)8-16(3,4)15(18)19/h5-7,11H,8-10H2,1-4H3,(H,18,19)
InChIKeyDUBOWZJRIVNHJR-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.06
Rot. Bonds4

About 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid

2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid (PubChem CID 117408085) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
PubChem CID117408085
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
SMILESCC(C)N1Cc2ccc(CC(C)(C)C(=O)O)cc2C1
InChIInChI=1S/C16H23NO2/c1-11(2)17-9-13-6-5-12(7-14(13)10-17)8-16(3,4)15(18)19/h5-7,11H,8-10H2,1-4H3,(H,18,19)
InChIKeyDUBOWZJRIVNHJR-UHFFFAOYSA-N
XLogP3.06
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
1-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methyl]cyclopropan-1-amine
CID 117333060
N-methyl-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)ethanamine
CID 83836841
2,2-dimethyl-3-(8-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 117368524
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
CID 135197011
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-2,2-dimethylpropanoic acid
CID 117424628
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)acetamide
CID 110459252
3-cyclopropyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117436278
3-(3-bromo-4-butan-2-ylphenyl)-2,2-dimethylpropanoic acid
CID 117498569
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid (CID 117408085) is 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid is CC(C)N1Cc2ccc(CC(C)(C)C(=O)O)cc2C1.
What is the InChIKey of 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid?
The InChIKey is DUBOWZJRIVNHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-11(2)17-9-13-6-5-12(7-14(13)10-17)8-16(3,4)15(18)19/h5-7,11H,8-10H2,1-4H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid?
2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid is sourced from PubChem (CID 117408085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).