Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate

C₁₁H₂₁NO₅ — CID 58886781

About Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate

Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 58886781) has the molecular formula C₁₁H₂₁NO₅ and a molecular weight of 247.29 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
• PubChem CID: 58886781
• Molecular Formula: C₁₁H₂₁NO₅
• Molecular Weight: 247.29 g/mol
• Exact Mass: 247.14
• IUPAC Name: tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(O)CO)C1
• InChI: InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-4-7(8(14)5-12)9(15)6-13/h7-9,13-15H,4-6H2,1-3H3/t7-,8+,9?/m0/s1
• InChIKey: BLFCAPONAMZPJJ-ZQTLJVIJSA-N
• XLogP: -0.43
• TPSA: 90.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	247.29
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?

The IUPAC name of Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 58886781) is tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate.

What is the SMILES notation for Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?

The canonical SMILES for Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](C(O)CO)C1.

What is the InChIKey of Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?

The InChIKey is BLFCAPONAMZPJJ-ZQTLJVIJSA-N. The full InChI is InChI=1S/C11H21NO5/c1-11(2,3)17-10(16)12-4-7(8(14)5-12)9(15)6-13/h7-9,13-15H,4-6H2,1-3H3/t7-,8+,9?/m0/s1.

What are the key properties of Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate?

Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (3S,4S)-3-(1,2-dihydroxyethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58886781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58886781 — identifiers, structure, computed properties (public domain)

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