Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol

C₁₁H₂₃NO₃ — CID 174718182

About Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol

Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol (PubChem CID 174718182) has the molecular formula C₁₁H₂₃NO₃ and a molecular weight of 217.31 g/mol. Its IUPAC name is tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol.

Molecular Properties

• Compound Name: Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
• PubChem CID: 174718182
• Molecular Formula: C₁₁H₂₃NO₃
• Molecular Weight: 217.31 g/mol
• Exact Mass: 217.17
• IUPAC Name: tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol
• SMILES: CC(C)(C)OC=O.C[C@@H]1CNC[C@H]1CO
• InChI: InChI=1S/C6H13NO.C5H10O2/c1-5-2-7-3-6(5)4-8;1-5(2,3)7-4-6/h5-8H,2-4H2,1H3;4H,1-3H3/t5-,6+;/m1./s1
• InChIKey: GAXDBTNSHIEROS-IBTYICNHSA-N
• XLogP: 0.79
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	217.31
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?

The IUPAC name of Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol (CID 174718182) is tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol.

What is the SMILES notation for Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?

The canonical SMILES for Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol is CC(C)(C)OC=O.C[C@@H]1CNC[C@H]1CO.

What is the InChIKey of Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?

The InChIKey is GAXDBTNSHIEROS-IBTYICNHSA-N. The full InChI is InChI=1S/C6H13NO.C5H10O2/c1-5-2-7-3-6(5)4-8;1-5(2,3)7-4-6/h5-8H,2-4H2,1H3;4H,1-3H3/t5-,6+;/m1./s1.

What are the key properties of Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol?

Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol has a molecular weight of 217.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl formate;[(3S,4S)-4-methylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 174718182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174718182 — identifiers, structure, computed properties (public domain)

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