(5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid

C17H21N3O8 — CID 70928481

About (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid

(5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid (PubChem CID 70928481) has the molecular formula C17H21N3O8 and a molecular weight of 395.37 g/mol. Its IUPAC name is (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid.

Molecular Properties

• Compound Name: (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid
• PubChem CID: 70928481
• Molecular Formula: C17H21N3O8
• Molecular Weight: 395.37 g/mol
• Exact Mass: 395.13
• IUPAC Name: (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid
• SMILES: COC(=O)c1nnc(C(=O)OC)c2c1[C@@H](C(=O)O)C[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21N3O8/c1-17(2,3)28-16(25)18-8-6-7(13(21)22)9-10(8)12(15(24)27-5)20-19-11(9)14(23)26-4/h7-8H,6H2,1-5H3,(H,18,25)(H,21,22)/t7-,8+/m0/s1
• InChIKey: NLXYTGRPNFCJOB-JGVFFNPUSA-N
• XLogP: 1.19
• TPSA: 154.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.37
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid?

The IUPAC name of (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid (CID 70928481) is (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid.

What is the SMILES notation for (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid?

The canonical SMILES for (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid is COC(=O)c1nnc(C(=O)OC)c2c1[C@@H](C(=O)O)C[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid?

The InChIKey is NLXYTGRPNFCJOB-JGVFFNPUSA-N. The full InChI is InChI=1S/C17H21N3O8/c1-17(2,3)28-16(25)18-8-6-7(13(21)22)9-10(8)12(15(24)27-5)20-19-11(9)14(23)26-4/h7-8H,6H2,1-5H3,(H,18,25)(H,21,22)/t7-,8+/m0/s1.

What are the key properties of (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid?

(5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid has a molecular weight of 395.37 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid is sourced from PubChem (CID 70928481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).