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

C22H31NO7 — CID 59355873

IUPACdimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-21(2,3)30-20(26)23-16-13-14-9-7-8-10-15(14)17(16)22(11-12-27-4,18(24)28-5)19(25)29-6/h7-10,16-17H,11-13H2,1-6H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyROXAASYQDCIYMS-IAGOWNOFSA-N
MW421.49 g/mol
LogP2.59
Rot. Bonds7

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

dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (PubChem CID 59355873) has the molecular formula C22H31NO7 and a molecular weight of 421.49 g/mol. Its IUPAC name is dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
PubChem CID59355873
Molecular FormulaC22H31NO7
Molecular Weight421.49 g/mol
Exact Mass421.21
IUPAC Namedimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCOCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C22H31NO7/c1-21(2,3)30-20(26)23-16-13-14-9-7-8-10-15(14)17(16)22(11-12-27-4,18(24)28-5)19(25)29-6/h7-10,16-17H,11-13H2,1-6H3,(H,23,26)/t16-,17-/m1/s1
InChIKeyROXAASYQDCIYMS-IAGOWNOFSA-N
XLogP2.59
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The IUPAC name of dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (CID 59355873) is dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is COCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The InChIKey is ROXAASYQDCIYMS-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H31NO7/c1-21(2,3)30-20(26)23-16-13-14-9-7-8-10-15(14)17(16)22(11-12-27-4,18(24)28-5)19(25)29-6/h7-10,16-17H,11-13H2,1-6H3,(H,23,26)/t16-,17-/m1/s1.
What are the key properties of dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate has a molecular weight of 421.49 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxyethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is sourced from PubChem (CID 59355873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).