2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate

C19H30N2O7 — CID 123447446

About 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate

2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate (PubChem CID 123447446) has the molecular formula C19H30N2O7 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate
• PubChem CID: 123447446
• Molecular Formula: C19H30N2O7
• Molecular Weight: 398.46 g/mol
• Exact Mass: 398.21
• IUPAC Name: 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate
• SMILES: COC(=O)C12CC(NC(=O)OC(C)(C)C)CC1C(=O)N(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C19H30N2O7/c1-17(2,3)27-15(24)20-11-8-12-13(22)21(16(25)28-18(4,5)6)10-19(12,9-11)14(23)26-7/h11-12H,8-10H2,1-7H3,(H,20,24)
• InChIKey: ABRCOPXMEHDJLN-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.46
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate?

The IUPAC name of 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate (CID 123447446) is 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate.

What is the SMILES notation for 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate?

The canonical SMILES for 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate is COC(=O)C12CC(NC(=O)OC(C)(C)C)CC1C(=O)N(C(=O)OC(C)(C)C)C2.

What is the InChIKey of 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate?

The InChIKey is ABRCOPXMEHDJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O7/c1-17(2,3)27-15(24)20-11-8-12-13(22)21(16(25)28-18(4,5)6)10-19(12,9-11)14(23)26-7/h11-12H,8-10H2,1-7H3,(H,20,24).

What are the key properties of 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate?

2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-tert-butyl 6a-O-methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3a,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,6a-dicarboxylate is sourced from PubChem (CID 123447446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).