tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C32H59N5O8 — CID 175913829

About tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 175913829) has the molecular formula C32H59N5O8 and a molecular weight of 641.85 g/mol. Its IUPAC name is tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 175913829
• Molecular Formula: C32H59N5O8
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.44
• IUPAC Name: tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(=O)O[C@@H]1CNC[C@H]1N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C32H59N5O8/c1-24(38)42-26-20-33-19-25(26)37-17-15-35(22-28(40)44-31(5,6)7)13-11-34(21-27(39)43-30(2,3)4)12-14-36(16-18-37)23-29(41)45-32(8,9)10/h25-26,33H,11-23H2,1-10H3/t25-,26-/m1/s1
• InChIKey: JTZBUIDOQFUHPU-CLJLJLNGSA-N
• XLogP: 1.14
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 175913829) is tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(=O)O[C@@H]1CNC[C@H]1N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is JTZBUIDOQFUHPU-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H59N5O8/c1-24(38)42-26-20-33-19-25(26)37-17-15-35(22-28(40)44-31(5,6)7)13-11-34(21-27(39)43-30(2,3)4)12-14-36(16-18-37)23-29(41)45-32(8,9)10/h25-26,33H,11-23H2,1-10H3/t25-,26-/m1/s1.

What are the key properties of tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 641.85 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 175913829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).