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

C17H23NO5 — CID 59355887

IUPACdimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate
SMILESCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C17H23NO5/c1-21-9-8-17(15(19)22-2,16(20)23-3)14-12-7-5-4-6-11(12)10-13(14)18/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyRMOATYZZNCFXNA-ZIAGYGMSSA-N
MW321.37 g/mol
LogP1.02
Rot. Bonds6

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

dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate (PubChem CID 59355887) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate
PubChem CID59355887
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate
SMILESCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C17H23NO5/c1-21-9-8-17(15(19)22-2,16(20)23-3)14-12-7-5-4-6-11(12)10-13(14)18/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1
InChIKeyRMOATYZZNCFXNA-ZIAGYGMSSA-N
XLogP1.02
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.02
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 dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate (CID 59355887) is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate is COCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N.
What is the InChIKey of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate?
The InChIKey is RMOATYZZNCFXNA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23NO5/c1-21-9-8-17(15(19)22-2,16(20)23-3)14-12-7-5-4-6-11(12)10-13(14)18/h4-7,13-14H,8-10,18H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate?
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate has a molecular weight of 321.37 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-methoxyethyl)propanedioate is sourced from PubChem (CID 59355887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).