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

C13H16O3 — CID 59590884

IUPACmethyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CCc2ccc(O)cc21
InChIInChI=1S/C13H16O3/c1-8(13(15)16-2)11-6-4-9-3-5-10(14)7-12(9)11/h3,5,7-8,11,14H,4,6H2,1-2H3/t8-,11-/m0/s1
InChIKeyKZTOKTFNZFBKEJ-KWQFWETISA-N
MW220.27 g/mol
LogP2.23
Rot. Bonds2

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

methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate (PubChem CID 59590884) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
PubChem CID59590884
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@@H]1CCc2ccc(O)cc21
InChIInChI=1S/C13H16O3/c1-8(13(15)16-2)11-6-4-9-3-5-10(14)7-12(9)11/h3,5,7-8,11,14H,4,6H2,1-2H3/t8-,11-/m0/s1
InChIKeyKZTOKTFNZFBKEJ-KWQFWETISA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(1R)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate
CID 68632713
methyl 2-(5-hydroxy-2,3-dihydro-1H-inden-1-yl)propanoate
CID 23529442
methyl 2-hydroxy-2-(6-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 79367554
(2S)-2-acetamido-2-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 10467195
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
1-(3-propan-2-yl-2,3-dihydro-1H-inden-5-yl)ethanone
CID 72607705
6-hydroxy-2,3-dihydro-1H-indene-1-carboxylic acid
CID 71463972
7-hydroxy-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057019
3-[(propan-2-ylamino)methyl]-2,3-dihydro-1H-inden-5-ol
CID 105458052
(1S,2S)-2-(propan-2-ylamino)-1,2,3,4-tetrahydronaphthalene-1,7-diol
CID 96583640
1-(1-aminopropan-2-yl)-2,3-dihydro-1H-inden-5-ol
CID 84663504
methyl 2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methylpropaneperoxoate
CID 59590901

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate (CID 59590884) is methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate is COC(=O)[C@@H](C)[C@@H]1CCc2ccc(O)cc21.
What is the InChIKey of methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate?
The InChIKey is KZTOKTFNZFBKEJ-KWQFWETISA-N. The full InChI is InChI=1S/C13H16O3/c1-8(13(15)16-2)11-6-4-9-3-5-10(14)7-12(9)11/h3,5,7-8,11,14H,4,6H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate?
methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate has a molecular weight of 220.27 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1S)-6-hydroxy-2,3-dihydro-1H-inden-1-yl]propanoate is sourced from PubChem (CID 59590884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).