tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate

C32H36N4O7 — CID 10769689

About tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate (PubChem CID 10769689) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate
• PubChem CID: 10769689
• Molecular Formula: C32H36N4O7
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.26
• IUPAC Name: tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H]1CCn1cccn1
• InChI: InChI=1S/C32H36N4O7/c1-32(2,3)43-30(38)35-18-24(22-10-11-26-27(17-22)42-20-41-26)28(25(35)12-15-34-14-7-13-33-34)29(37)36-23(19-40-31(36)39)16-21-8-5-4-6-9-21/h4-11,13-14,17,23-25,28H,12,15-16,18-20H2,1-3H3/t23-,24-,25+,28-/m0/s1
• InChIKey: PUOOFBOCCGSPAL-CDILPITASA-N
• XLogP: 4.61
• TPSA: 112.43 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate (CID 10769689) is tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)[C@H]1CCn1cccn1.

What is the InChIKey of tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate?

The InChIKey is PUOOFBOCCGSPAL-CDILPITASA-N. The full InChI is InChI=1S/C32H36N4O7/c1-32(2,3)43-30(38)35-18-24(22-10-11-26-27(17-22)42-20-41-26)28(25(35)12-15-34-14-7-13-33-34)29(37)36-23(19-40-31(36)39)16-21-8-5-4-6-9-21/h4-11,13-14,17,23-25,28H,12,15-16,18-20H2,1-3H3/t23-,24-,25+,28-/m0/s1.

What are the key properties of tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-2-(2-pyrazol-1-ylethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10769689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).