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

C23H33NO7 — CID 59355879

IUPACdimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO7/c1-22(2,3)31-21(27)24-17-14-15-10-7-8-11-16(15)18(17)23(19(25)29-5,20(26)30-6)12-9-13-28-4/h7-8,10-11,17-18H,9,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyYCVHZPAFBXGMIF-QZTJIDSGSA-N
MW435.52 g/mol
LogP2.98
Rot. Bonds8

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

dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (PubChem CID 59355879) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
PubChem CID59355879
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Namedimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
SMILESCOCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H33NO7/c1-22(2,3)31-21(27)24-17-14-15-10-7-8-11-16(15)18(17)23(19(25)29-5,20(26)30-6)12-9-13-28-4/h7-8,10-11,17-18H,9,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyYCVHZPAFBXGMIF-QZTJIDSGSA-N
XLogP2.98
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The IUPAC name of dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (CID 59355879) is dimethyl 2-(3-methoxypropyl)-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-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is COCCCC(C(=O)OC)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
The InChIKey is YCVHZPAFBXGMIF-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H33NO7/c1-22(2,3)31-21(27)24-17-14-15-10-7-8-11-16(15)18(17)23(19(25)29-5,20(26)30-6)12-9-13-28-4/h7-8,10-11,17-18H,9,12-14H2,1-6H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?
dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate has a molecular weight of 435.52 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methoxypropyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is sourced from PubChem (CID 59355879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).