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

C18H25NO5 — CID 59355898

IUPACdimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate
SMILESCCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C18H25NO5/c1-4-24-10-9-18(16(20)22-2,17(21)23-3)15-13-8-6-5-7-12(13)11-14(15)19/h5-8,14-15H,4,9-11,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyDGJZMWDSDBWHIJ-HUUCEWRRSA-N
MW335.40 g/mol
LogP1.41
Rot. Bonds7

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

dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate (PubChem CID 59355898) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate
PubChem CID59355898
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namedimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate
SMILESCCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1N
InChIInChI=1S/C18H25NO5/c1-4-24-10-9-18(16(20)22-2,17(21)23-3)15-13-8-6-5-7-12(13)11-14(15)19/h5-8,14-15H,4,9-11,19H2,1-3H3/t14-,15-/m1/s1
InChIKeyDGJZMWDSDBWHIJ-HUUCEWRRSA-N
XLogP1.41
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxyethyl)propanedioate?
The IUPAC name of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate (CID 59355898) is dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate?
The canonical SMILES for dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate is CCOCCC(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-ethoxyethyl)propanedioate?
The InChIKey is DGJZMWDSDBWHIJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H25NO5/c1-4-24-10-9-18(16(20)22-2,17(21)23-3)15-13-8-6-5-7-12(13)11-14(15)19/h5-8,14-15H,4,9-11,19H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate?
dimethyl 2-[(1S,2R)-2-amino-2,3-dihydro-1H-inden-1-yl]-2-(2-ethoxyethyl)propanedioate has a molecular weight of 335.40 g/mol, XLogP of 1.41, 7 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-ethoxyethyl)propanedioate is sourced from PubChem (CID 59355898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).