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

C23H31NO6 — CID 59355896

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

dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (PubChem CID 59355896) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
• PubChem CID: 59355896
• Molecular Formula: C23H31NO6
• Molecular Weight: 417.50 g/mol
• Exact Mass: 417.22
• IUPAC Name: dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate
• SMILES: COC(=O)C(CC1CC1)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6/c1-22(2,3)30-21(27)24-17-12-15-8-6-7-9-16(15)18(17)23(19(25)28-4,20(26)29-5)13-14-10-11-14/h6-9,14,17-18H,10-13H2,1-5H3,(H,24,27)/t17-,18-/m1/s1
• InChIKey: YXSQFLXCHBVMIH-QZTJIDSGSA-N
• XLogP: 3.35
• TPSA: 90.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.50
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?

The IUPAC name of dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate (CID 59355896) is dimethyl 2-(cyclopropylmethyl)-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-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?

The canonical SMILES for dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is COC(=O)C(CC1CC1)(C(=O)OC)[C@@H]1c2ccccc2C[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?

The InChIKey is YXSQFLXCHBVMIH-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31NO6/c1-22(2,3)30-21(27)24-17-12-15-8-6-7-9-16(15)18(17)23(19(25)28-4,20(26)29-5)13-14-10-11-14/h6-9,14,17-18H,10-13H2,1-5H3,(H,24,27)/t17-,18-/m1/s1.

What are the key properties of dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate?

dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate has a molecular weight of 417.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-(cyclopropylmethyl)-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanedioate is sourced from PubChem (CID 59355896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).