methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate

C13H17NO4 — CID 166125549

IUPACmethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
SMILESCOC(=O)CCOc1cc(O)cc2c1CC(N)C2
InChIInChI=1S/C13H17NO4/c1-17-13(16)2-3-18-12-7-10(15)5-8-4-9(14)6-11(8)12/h5,7,9,15H,2-4,6,14H2,1H3
InChIKeyKNICIWIFCXZXRZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP0.76
Rot. Bonds4

About methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate

methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate (PubChem CID 166125549) 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-4-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
PubChem CID166125549
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate
SMILESCOC(=O)CCOc1cc(O)cc2c1CC(N)C2
InChIInChI=1S/C13H17NO4/c1-17-13(16)2-3-18-12-7-10(15)5-8-4-9(14)6-11(8)12/h5,7,9,15H,2-4,6,14H2,1H3
InChIKeyKNICIWIFCXZXRZ-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate with MolForge

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Related Compounds

methyl 2-amino-6-hydroxy-2,3-dihydro-1H-indene-4-carboxylate
CID 166125485
methyl 4-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 166125883
ethyl 4-[(2-amino-6-ethoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanoate
CID 166125629
methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
CID 166125517
methyl 5-(2-amino-4-hydroxy-2,3-dihydro-1H-inden-5-yl)pentanoate
CID 166126095
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal
CID 166125541
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-5-yl)oxy]butanoic acid
CID 166125815
methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166126168
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
CID 166125875
3-chloro-4-(3-methoxy-3-oxopropoxy)benzoic acid
CID 63947885
5-(2-amino-7-ethoxy-2,3-dihydro-1H-inden-5-yl)pentanoic acid
CID 166126182
4-[(2-amino-6-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]butanal;methoxyethane
CID 166125540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate?
The IUPAC name of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate (CID 166125549) is methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate?
The canonical SMILES for methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate is COC(=O)CCOc1cc(O)cc2c1CC(N)C2.
What is the InChIKey of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate?
The InChIKey is KNICIWIFCXZXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-13(16)2-3-18-12-7-10(15)5-8-4-9(14)6-11(8)12/h5,7,9,15H,2-4,6,14H2,1H3.
What are the key properties of methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate?
methyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]propanoate has a molecular weight of 251.28 g/mol, XLogP of 0.76, 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-4-yl)oxy]propanoate is sourced from PubChem (CID 166125549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).