tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate

C11H19NO3 — CID 66733597

IUPACtert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4/h9,13H,1,5-7H2,2-4H3/t9-/m0/s1
InChIKeyLEQFXSMBUFJQLZ-VIFPVBQESA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate (PubChem CID 66733597) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
PubChem CID66733597
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate
SMILESC=C1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4/h9,13H,1,5-7H2,2-4H3/t9-/m0/s1
InChIKeyLEQFXSMBUFJQLZ-VIFPVBQESA-N
XLogP1.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate (CID 66733597) is tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate is C=C1C[C@@H](CO)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
The InChIKey is LEQFXSMBUFJQLZ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO3/c1-8-5-9(7-13)12(6-8)10(14)15-11(2,3)4/h9,13H,1,5-7H2,2-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-4-methylidenepyrrolidine-1-carboxylate is sourced from PubChem (CID 66733597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).