diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride

C19H28ClNO5 — CID 68933398

IUPACdiethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
SMILESCCOC(=O)C(CCOC)(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1N.Cl
InChIInChI=1S/C19H27NO5.ClH/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;1H/t15-,16-;/m1./s1
InChIKeyFLJWXGRKTQEBQZ-QNBGGDODSA-N
MW385.89 g/mol
LogP2.22
Rot. Bonds8

About diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride

diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride (PubChem CID 68933398) has the molecular formula C19H28ClNO5 and a molecular weight of 385.89 g/mol. Its IUPAC name is diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride.

Molecular Properties

Compound Namediethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
PubChem CID68933398
Molecular FormulaC19H28ClNO5
Molecular Weight385.89 g/mol
Exact Mass385.17
IUPAC Namediethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride
SMILESCCOC(=O)C(CCOC)(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1N.Cl
InChIInChI=1S/C19H27NO5.ClH/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;1H/t15-,16-;/m1./s1
InChIKeyFLJWXGRKTQEBQZ-QNBGGDODSA-N
XLogP2.22
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.89
LogP ≤ 52.22
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride?
The IUPAC name of diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride (CID 68933398) is diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride.
What is the SMILES notation for diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride?
The canonical SMILES for diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride is CCOC(=O)C(CCOC)(C(=O)OCC)[C@@H]1c2ccccc2C[C@H]1N.Cl.
What is the InChIKey of diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride?
The InChIKey is FLJWXGRKTQEBQZ-QNBGGDODSA-N. The full InChI is InChI=1S/C19H27NO5.ClH/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;1H/t15-,16-;/m1./s1.
What are the key properties of diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride?
diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride has a molecular weight of 385.89 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate;hydrochloride is sourced from PubChem (CID 68933398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).