tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

C29H41N3O6 — CID 138691866

About tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (PubChem CID 138691866) has the molecular formula C29H41N3O6 and a molecular weight of 527.66 g/mol. Its IUPAC name is tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
• PubChem CID: 138691866
• Molecular Formula: C29H41N3O6
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.30
• IUPAC Name: tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate
• SMILES: COC(C(C)C(=O)NC(Cc1ccccc1)C(=O)N1OC2C=CC1CC2)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H41N3O6/c1-19(25(36-5)24-12-9-17-31(24)28(35)37-29(2,3)4)26(33)30-23(18-20-10-7-6-8-11-20)27(34)32-21-13-15-22(38-32)16-14-21/h6-8,10-11,13,15,19,21-25H,9,12,14,16-18H2,1-5H3,(H,30,33)/t19?,21?,22?,23?,24-,25?/m0/s1
• InChIKey: CHCWLMZIEFLUSX-RVVQZKORSA-N
• XLogP: 3.63
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate (CID 138691866) is tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is COC(C(C)C(=O)NC(Cc1ccccc1)C(=O)N1OC2C=CC1CC2)[C@@H]1CCCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

The InChIKey is CHCWLMZIEFLUSX-RVVQZKORSA-N. The full InChI is InChI=1S/C29H41N3O6/c1-19(25(36-5)24-12-9-17-31(24)28(35)37-29(2,3)4)26(33)30-23(18-20-10-7-6-8-11-20)27(34)32-21-13-15-22(38-32)16-14-21/h6-8,10-11,13,15,19,21-25H,9,12,14,16-18H2,1-5H3,(H,30,33)/t19?,21?,22?,23?,24-,25?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate has a molecular weight of 527.66 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[1-methoxy-2-methyl-3-[[1-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138691866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).