4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid

C14H19NO3 — CID 115122929

IUPAC4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H19NO3/c1-15(9-13(16)8-14(17)18)12-6-5-10-3-2-4-11(10)7-12/h5-7,13,16H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyLFVHLTCKXOQDOC-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.45
Rot. Bonds5

About 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid

4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid (PubChem CID 115122929) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
PubChem CID115122929
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid
SMILESCN(CC(O)CC(=O)O)c1ccc2c(c1)CCC2
InChIInChI=1S/C14H19NO3/c1-15(9-13(16)8-14(17)18)12-6-5-10-3-2-4-11(10)7-12/h5-7,13,16H,2-4,8-9H2,1H3,(H,17,18)
InChIKeyLFVHLTCKXOQDOC-UHFFFAOYSA-N
XLogP1.45
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]butanoic acid
CID 115241543
2,2-dimethyl-3-[methyl(5,6,7,8-tetrahydronaphthalen-2-yl)amino]propanoic acid
CID 115136462
2-[[(2S)-2-aminopropanoyl]-(2,3-dihydro-1H-inden-5-yl)amino]acetic acid
CID 15615006
N-(2,3-dihydro-1H-inden-5-yl)-N-methylacetamide
CID 115190982
N-(2,3-dihydro-1H-inden-5-yl)-N,N'-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 115252747
methyl 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]butanoate
CID 115233351
N-(2,3-dihydro-1H-inden-5-yl)-N-methylcarbamoyl chloride
CID 115194463
N-(methoxymethyl)-N-methyl-2,3-dihydro-1H-inden-5-amine
CID 115258329
3-hydroxy-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoic acid
CID 82366719
N-(methoxymethyl)-N-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115258314
N-methyl-N-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 10536160
3-[2,3-dihydro-1H-inden-5-yl(methyl)amino]propane-1-thiol
CID 115224698

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid (CID 115122929) is 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid is CN(CC(O)CC(=O)O)c1ccc2c(c1)CCC2.
What is the InChIKey of 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid?
The InChIKey is LFVHLTCKXOQDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15(9-13(16)8-14(17)18)12-6-5-10-3-2-4-11(10)7-12/h5-7,13,16H,2-4,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid?
4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dihydro-1H-inden-5-yl(methyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 115122929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).