3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

C16H21NO3 — CID 164634332

IUPAC3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C[C@H]1CCc2ccccc21)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-16(2,15(19)20)14(18)17(3)10-12-9-8-11-6-4-5-7-13(11)12/h4-7,12H,8-10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyPDUPTFMBXGMKES-GFCCVEGCSA-N
MW275.35 g/mol
LogP2.29
Rot. Bonds4

About 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid

3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 164634332) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID164634332
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
SMILESCN(C[C@H]1CCc2ccccc21)C(=O)C(C)(C)C(=O)O
InChIInChI=1S/C16H21NO3/c1-16(2,15(19)20)14(18)17(3)10-12-9-8-11-6-4-5-7-13(11)12/h4-7,12H,8-10H2,1-3H3,(H,19,20)/t12-/m1/s1
InChIKeyPDUPTFMBXGMKES-GFCCVEGCSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(2,3-Dihydro-1'h-spiro[indene-1,4'-piperidin]-1'-yl)propanoic acid
CID 69265225
3-(2,3-Dihydro-1'h-spiro[indene-1,4'-piperidin]-1'-yl)propanoic acid hydrochloride
CID 69765042
2-Methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
CID 122066644
1-[3-[2-(2-Cyclopentyl-4-fluorophenyl)ethyl]pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 130338499
3-[2-(4-Fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164066
3-[2-(2-Fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164074
3-[2-(3-Fluorophenyl)ethyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 115164075
3-[2-(4-Fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 115164373
3-[2-(4-Fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 115164377
3-[2-(2-Fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 115164387
3-[2-(3-Fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 115164388
3-[4-(4-Fluorophenyl)-2-methylpyrrolidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 122065632

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid (CID 164634332) is 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is CN(C[C@H]1CCc2ccccc21)C(=O)C(C)(C)C(=O)O.
What is the InChIKey of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is PDUPTFMBXGMKES-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,15(19)20)14(18)17(3)10-12-9-8-11-6-4-5-7-13(11)12/h4-7,12H,8-10H2,1-3H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid?
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 164634332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).