Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

C₂₁H₂₉BrN₂O₄ — CID 153382023

About Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 153382023) has the molecular formula C₂₁H₂₉BrN₂O₄ and a molecular weight of 453.38 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 153382023
• Molecular Formula: C₂₁H₂₉BrN₂O₄
• Molecular Weight: 453.38 g/mol
• Exact Mass: 452.13
• IUPAC Name: tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(Br)c1
• InChI: InChI=1S/C21H29BrN2O4/c1-21(2,3)28-20(26)24-10-9-16(23-19(25)18-8-5-11-27-18)17(24)13-14-6-4-7-15(22)12-14/h4,6-7,12,16-18H,5,8-11,13H2,1-3H3,(H,23,25)/t16-,17-,18-/m0/s1
• InChIKey: HSJAVACUHZTIJK-BZSNNMDCSA-N
• XLogP: 3.66
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.38
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 153382023) is tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(Br)c1.

What is the InChIKey of Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is HSJAVACUHZTIJK-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-21(2,3)28-20(26)24-10-9-16(23-19(25)18-8-5-11-27-18)17(24)13-14-6-4-7-15(22)12-14/h4,6-7,12,16-18H,5,8-11,13H2,1-3H3,(H,23,25)/t16-,17-,18-/m0/s1.

What are the key properties of Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?

Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153382023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153382023 — identifiers, structure, computed properties (public domain)

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