ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate

C14H19NO3 — CID 139496841

IUPACethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2CC1CNO
InChIInChI=1S/C14H19NO3/c1-2-18-14(16)8-13-11(9-15-17)7-10-5-3-4-6-12(10)13/h3-6,11,13,15,17H,2,7-9H2,1H3
InChIKeyOISUSIWSAPXGMK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.87
Rot. Bonds5

About ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate

ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate (PubChem CID 139496841) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
PubChem CID139496841
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)CC1c2ccccc2CC1CNO
InChIInChI=1S/C14H19NO3/c1-2-18-14(16)8-13-11(9-15-17)7-10-5-3-4-6-12(10)13/h3-6,11,13,15,17H,2,7-9H2,1H3
InChIKeyOISUSIWSAPXGMK-UHFFFAOYSA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3-dihydro-1H-inden-2-yl)acetate
CID 10104359
ethyl 2-[(1R,3S)-3-amino-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 129387633
ethyl 2-[1-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)-2,3-dihydro-1H-inden-2-yl]acetate
CID 91258105
ethyl 2-(1,3,4,5-tetrahydro-2-benzoxepin-5-yl)acetate
CID 165145663
ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 166125980
ethyl 2-(16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-16-yl)acetate
CID 15190358
ethyl 4-[(2-hydroxy-2,3-dihydro-1H-inden-1-yl)amino]-4-oxobutanoate
CID 61367406
ethyl 2-(2,3-dihydro-1H-inden-2-ylamino)oxyacetate
CID 171725944
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
ethyl 2-[(1R,3R)-1-hydroxy-3-(phenylmethoxycarbonylamino)-1,2,3,4-tetrahydronaphthalen-2-yl]acetate
CID 91608810
diethyl 2-[(1R,2R)-2-formyl-2,3-dihydro-1H-inden-1-yl]propanedioate
CID 11623641
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate (CID 139496841) is ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate is CCOC(=O)CC1c2ccccc2CC1CNO.
What is the InChIKey of ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate?
The InChIKey is OISUSIWSAPXGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-14(16)8-13-11(9-15-17)7-10-5-3-4-6-12(10)13/h3-6,11,13,15,17H,2,7-9H2,1H3.
What are the key properties of ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate?
ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate has a molecular weight of 249.31 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 139496841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).