methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate

C13H17NO4 — CID 166125875

IUPACmethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
SMILESCOC(=O)CCOC1c2cc(O)ccc2CC1N
InChIInChI=1S/C13H17NO4/c1-17-12(16)4-5-18-13-10-7-9(15)3-2-8(10)6-11(13)14/h2-3,7,11,13,15H,4-6,14H2,1H3
InChIKeyHSGNSKBMIHGTFR-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.90
Rot. Bonds4

About methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate

methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate (PubChem CID 166125875) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
PubChem CID166125875
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
SMILESCOC(=O)CCOC1c2cc(O)ccc2CC1N
InChIInChI=1S/C13H17NO4/c1-17-12(16)4-5-18-13-10-7-9(15)3-2-8(10)6-11(13)14/h2-3,7,11,13,15H,4-6,14H2,1H3
InChIKeyHSGNSKBMIHGTFR-UHFFFAOYSA-N
XLogP0.90
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The IUPAC name of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate (CID 166125875) is methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The canonical SMILES for methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate is COC(=O)CCOC1c2cc(O)ccc2CC1N.
What is the InChIKey of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The InChIKey is HSGNSKBMIHGTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-12(16)4-5-18-13-10-7-9(15)3-2-8(10)6-11(13)14/h2-3,7,11,13,15H,4-6,14H2,1H3.
What are the key properties of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate is sourced from PubChem (CID 166125875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).