methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate

C16H23NO4 — CID 166125387

IUPACmethyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
SMILESCCOc1cccc2c1C(OCCCC(=O)OC)C(N)C2
InChIInChI=1S/C16H23NO4/c1-3-20-13-7-4-6-11-10-12(17)16(15(11)13)21-9-5-8-14(18)19-2/h4,6-7,12,16H,3,5,8-10,17H2,1-2H3
InChIKeyZCKVRPADIUENCV-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate

methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate (PubChem CID 166125387) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
PubChem CID166125387
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate
SMILESCCOc1cccc2c1C(OCCCC(=O)OC)C(N)C2
InChIInChI=1S/C16H23NO4/c1-3-20-13-7-4-6-11-10-12(17)16(15(11)13)21-9-5-8-14(18)19-2/h4,6-7,12,16H,3,5,8-10,17H2,1-2H3
InChIKeyZCKVRPADIUENCV-UHFFFAOYSA-N
XLogP1.98
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The IUPAC name of methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate (CID 166125387) is methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate.
What is the SMILES notation for methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The canonical SMILES for methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate is CCOc1cccc2c1C(OCCCC(=O)OC)C(N)C2.
What is the InChIKey of methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
The InChIKey is ZCKVRPADIUENCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-3-20-13-7-4-6-11-10-12(17)16(15(11)13)21-9-5-8-14(18)19-2/h4,6-7,12,16H,3,5,8-10,17H2,1-2H3.
What are the key properties of methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate?
methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate has a molecular weight of 293.36 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-amino-7-ethoxy-2,3-dihydro-1H-inden-1-yl)oxy]butanoate is sourced from PubChem (CID 166125387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).