tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

C21H33N3O6 — CID 122538743

About tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate

tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (PubChem CID 122538743) has the molecular formula C21H33N3O6 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• PubChem CID: 122538743
• Molecular Formula: C21H33N3O6
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.24
• IUPAC Name: tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OC1CCCC1
• InChI: InChI=1S/C21H33N3O6/c1-20(2,3)29-18(26)23-16(17(25)28-15-9-7-8-10-15)11-14-12-24(13-22-14)19(27)30-21(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,23,26)/t16-/m0/s1
• InChIKey: RNMZTQODHKIUAA-INIZCTEOSA-N
• XLogP: 3.59
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate (CID 122538743) is tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is CC(C)(C)OC(=O)N[C@@H](Cc1cn(C(=O)OC(C)(C)C)cn1)C(=O)OC1CCCC1.

What is the InChIKey of tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

The InChIKey is RNMZTQODHKIUAA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N3O6/c1-20(2,3)29-18(26)23-16(17(25)28-15-9-7-8-10-15)11-14-12-24(13-22-14)19(27)30-21(4,5)6/h12-13,15-16H,7-11H2,1-6H3,(H,23,26)/t16-/m0/s1.

What are the key properties of tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate?

tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(2S)-3-cyclopentyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]imidazole-1-carboxylate is sourced from PubChem (CID 122538743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).