diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate

C19H27NO5 — CID 76594925

IUPACdiethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate
SMILESCCOC(=O)C(CCOC)(C(=O)OCC)C1c2ccccc2CC1N
InChIInChI=1S/C19H27NO5/c1-4-24-17(21)19(10-11-23-3,18(22)25-5-2)16-14-9-7-6-8-13(14)12-15(16)20/h6-9,15-16H,4-5,10-12,20H2,1-3H3
InChIKeyWXQGTFPBCXMBRX-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.80
Rot. Bonds8

About diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate

diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate (PubChem CID 76594925) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate
PubChem CID76594925
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namediethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate
SMILESCCOC(=O)C(CCOC)(C(=O)OCC)C1c2ccccc2CC1N
InChIInChI=1S/C19H27NO5/c1-4-24-17(21)19(10-11-23-3,18(22)25-5-2)16-14-9-7-6-8-13(14)12-15(16)20/h6-9,15-16H,4-5,10-12,20H2,1-3H3
InChIKeyWXQGTFPBCXMBRX-UHFFFAOYSA-N
XLogP1.80
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
CID 68933398
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(3-methoxypropyl)propanedioate
CID 91599486
2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-butan-2-yloxycarbonyl-4-methoxybutanoic acid;hydrochloride
CID 68933404
ethyl 2-(1-acetamido-2,3-dihydro-1H-inden-2-yl)-2-methylpropanoate
CID 132579997
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
CID 68597111
ethyl (1S,2S)-1-amino-2,3-dihydro-1H-indene-2-carboxylate;hydrochloride
CID 131852452
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-ethoxycarbonylbutanoic acid
CID 103974385
ethyl (1R,2R)-1-hydroxy-2,3-dihydro-1H-indene-2-carboxylate
CID 102322788
ethyl 2-[2-[(hydroxyamino)methyl]-2,3-dihydro-1H-inden-1-yl]acetate
CID 139496841
(2S)-1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 143629667
1-fluoro-2,3-dihydro-1H-inden-2-amine
CID 67549579
ethyl 2-[(1R,3S)-3-amino-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 129387633

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate?
The IUPAC name of diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate (CID 76594925) is diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate is CCOC(=O)C(CCOC)(C(=O)OCC)C1c2ccccc2CC1N.
What is the InChIKey of diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate?
The InChIKey is WXQGTFPBCXMBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-4-24-17(21)19(10-11-23-3,18(22)25-5-2)16-14-9-7-6-8-13(14)12-15(16)20/h6-9,15-16H,4-5,10-12,20H2,1-3H3.
What are the key properties of diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate?
diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate has a molecular weight of 349.43 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-amino-2,3-dihydro-1H-inden-1-yl)-2-(2-methoxyethyl)propanedioate is sourced from PubChem (CID 76594925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).