tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate

C13H26NO4+ — CID 90691829

IUPACtert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(OC(C)(C)C)CC[C@@H](O)C1
InChIInChI=1S/C13H26NO4/c1-12(2,3)17-11(16)14(18-13(4,5)6)8-7-10(15)9-14/h10,15H,7-9H2,1-6H3/q+1/t10-,14?/m1/s1
InChIKeySKIPYJRZRMPNIX-IAPIXIRKSA-N
MW260.35 g/mol
LogP2.23
Rot. Bonds1

About tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate

tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate (PubChem CID 90691829) has the molecular formula C13H26NO4+ and a molecular weight of 260.35 g/mol. Its IUPAC name is tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate
PubChem CID90691829
Molecular FormulaC13H26NO4+
Molecular Weight260.35 g/mol
Exact Mass260.19
IUPAC Nametert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[N+]1(OC(C)(C)C)CC[C@@H](O)C1
InChIInChI=1S/C13H26NO4/c1-12(2,3)17-11(16)14(18-13(4,5)6)8-7-10(15)9-14/h10,15H,7-9H2,1-6H3/q+1/t10-,14?/m1/s1
InChIKeySKIPYJRZRMPNIX-IAPIXIRKSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate (CID 90691829) is tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[N+]1(OC(C)(C)C)CC[C@@H](O)C1.
What is the InChIKey of tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is SKIPYJRZRMPNIX-IAPIXIRKSA-N. The full InChI is InChI=1S/C13H26NO4/c1-12(2,3)17-11(16)14(18-13(4,5)6)8-7-10(15)9-14/h10,15H,7-9H2,1-6H3/q+1/t10-,14?/m1/s1.
What are the key properties of tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate?
tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 260.35 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-hydroxy-1-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 90691829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).