methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate

C13H17NO3 — CID 166125517

IUPACmethyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCOC(=O)CCc1cc2c(cc1O)CC(N)C2
InChIInChI=1S/C13H17NO3/c1-17-13(16)3-2-8-4-9-5-11(14)6-10(9)7-12(8)15/h4,7,11,15H,2-3,5-6,14H2,1H3
InChIKeyZKIWQMSANMCXJX-UHFFFAOYSA-N
MW235.28 g/mol
LogP0.92
Rot. Bonds3

About methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate

methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate (PubChem CID 166125517) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
PubChem CID166125517
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate
SMILESCOC(=O)CCc1cc2c(cc1O)CC(N)C2
InChIInChI=1S/C13H17NO3/c1-17-13(16)3-2-8-4-9-5-11(14)6-10(9)7-12(8)15/h4,7,11,15H,2-3,5-6,14H2,1H3
InChIKeyZKIWQMSANMCXJX-UHFFFAOYSA-N
XLogP0.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
methyl 2-(2-amino-2,3-dihydro-1H-inden-5-yl)acetate
CID 14071505
2-amino-6-(2-nitroethyl)-2,3-dihydro-1H-inden-5-ol
CID 166126085
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
methyl 3-(6-hydroxy-1-benzofuran-5-yl)propanoate
CID 15391031
methyl 5-(2-amino-2,3-dihydro-1H-inden-4-yl)pentanoate
CID 166126168
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 2-(7-amino-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 54070173
methyl 3-[(13S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl]propanoate
CID 90915606
4-(2-amino-6-ethoxy-2,3-dihydro-1H-inden-5-yl)butanoic acid
CID 166126162
methyl 2-[(2-amino-2,3-dihydro-1H-inden-5-yl)oxy]acetate;hydrochloride
CID 86744373

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The IUPAC name of methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate (CID 166125517) is methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The canonical SMILES for methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate is COC(=O)CCc1cc2c(cc1O)CC(N)C2.
What is the InChIKey of methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
The InChIKey is ZKIWQMSANMCXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-13(16)3-2-8-4-9-5-11(14)6-10(9)7-12(8)15/h4,7,11,15H,2-3,5-6,14H2,1H3.
What are the key properties of methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate?
methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate has a molecular weight of 235.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-5-yl)propanoate is sourced from PubChem (CID 166125517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).