4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid

C14H17NO3 — CID 43578444

IUPAC4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-15(13(16)8-9-14(17)18)12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyOFRHJFPDKMJVIH-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.00
Rot. Bonds4

About 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid

4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid (PubChem CID 43578444) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid
PubChem CID43578444
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid
SMILESCN(C(=O)CCC(=O)O)C1CCc2ccccc21
InChIInChI=1S/C14H17NO3/c1-15(13(16)8-9-14(17)18)12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H,17,18)
InChIKeyOFRHJFPDKMJVIH-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-3,3-diphenylpropanamide
CID 42941217
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-(N-methylanilino)acetamide
CID 52500328
N-(2,3-dihydro-1H-inden-1-yl)-3-(methanesulfonamido)-N-methylpropanamide
CID 47175434
3-amino-N-(2,3-dihydro-1H-inden-1-yl)-N-methylbutanamide
CID 60837017
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-methyl-2-naphthalen-1-ylacetamide
CID 97184949
4-hydroxy-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 79200379
3-(ethylamino)-N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 3064453
N-(2,3-dihydro-1H-inden-1-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N-methylpropanamide
CID 42885693
3-methyl-5-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-5-oxopentanoic acid
CID 62966289
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 52557701
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2,3-dihydro-1H-inden-1-yl)-N-methylacetamide;hydrochloride
CID 119702279
N-(2,3-dihydro-1H-inden-1-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137296710

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid (CID 43578444) is 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid is CN(C(=O)CCC(=O)O)C1CCc2ccccc21.
What is the InChIKey of 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid?
The InChIKey is OFRHJFPDKMJVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15(13(16)8-9-14(17)18)12-7-6-10-4-2-3-5-11(10)12/h2-5,12H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid?
4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1H-inden-1-yl(methyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43578444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).