methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

C15H21NO4 — CID 166125883

IUPACmethyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1ccc2c(c1OC)CC(N)C2
InChIInChI=1S/C15H21NO4/c1-18-14(17)4-3-7-20-13-6-5-10-8-11(16)9-12(10)15(13)19-2/h5-6,11H,3-4,7-9,16H2,1-2H3
InChIKeyVERFHADRGCDYMP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.45
Rot. Bonds6

About methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate

methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (PubChem CID 166125883) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
PubChem CID166125883
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
SMILESCOC(=O)CCCOc1ccc2c(c1OC)CC(N)C2
InChIInChI=1S/C15H21NO4/c1-18-14(17)4-3-7-20-13-6-5-10-8-11(16)9-12(10)15(13)19-2/h5-6,11H,3-4,7-9,16H2,1-2H3
InChIKeyVERFHADRGCDYMP-UHFFFAOYSA-N
XLogP1.45
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate with MolForge

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Related Compounds

ethyl 4-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)butanoate
CID 166125748
methyl 5-(2-amino-4-hydroxy-2,3-dihydro-1H-inden-5-yl)pentanoate
CID 166126095
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
CID 166125549
ethyl 4-(2-amino-5-methoxy-2,3-dihydro-1H-inden-4-yl)butanoate
CID 167179376
methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166126168
3-(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)propanoic acid
CID 166125565
ethyl 4-[(2-amino-7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125946
methyl 2-amino-5-ethoxy-2,3-dihydro-1H-indene-4-carboxylate
CID 171725932
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
ethyl 3-(2-amino-5-ethoxy-2,3-dihydro-1H-inden-4-yl)propanoate
CID 167179371

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The IUPAC name of methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate (CID 166125883) is methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The canonical SMILES for methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is COC(=O)CCCOc1ccc2c(c1OC)CC(N)C2.
What is the InChIKey of methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
The InChIKey is VERFHADRGCDYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-18-14(17)4-3-7-20-13-6-5-10-8-11(16)9-12(10)15(13)19-2/h5-6,11H,3-4,7-9,16H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate?
methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate has a molecular weight of 279.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate is sourced from PubChem (CID 166125883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).