tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate

C11H19NO3 — CID 169101015

IUPACtert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@]1(C)CO
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,13H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyNJICUPQZQXLMDJ-LLVKDONJSA-N
MW213.28 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate

tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate (PubChem CID 169101015) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
PubChem CID169101015
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C[C@]1(C)CO
InChIInChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,13H,7-8H2,1-4H3/t11-/m1/s1
InChIKeyNJICUPQZQXLMDJ-LLVKDONJSA-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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Related Compounds

1-O-tert-butyl 5-O-propan-2-yl 5-methyl-2H-pyrrole-1,5-dicarboxylate
CID 10707091
tert-butyl 4-(hydroxymethyl)-1-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 178200336
tert-butyl 4,4-difluoro-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 118992770
tert-butyl 5-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-2H-pyrrole-1-carboxylate
CID 10662447
tert-butyl (2S,4R)-2-(hydroxymethyl)-2,4-dimethylpyrrolidine-1-carboxylate
CID 175637282
tert-butyl (2R)-2-(hydroxymethyl)-2-methylazepane-1-carboxylate
CID 129462520
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082
tert-butyl 4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 126838253
tert-butyl 2-(hydroxymethyl)-2,5,5-trimethylpyrrolidine-1-carboxylate
CID 117274671
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl (5S)-5-[(2S)-2-(methoxymethoxy)pyrrolidine-1-carbonyl]-5-methyl-2H-pyrrole-1-carboxylate
CID 101040687
tert-butyl (2S,4R)-2-(hydroxymethyl)-4-methoxy-2-methylpyrrolidine-1-carboxylate
CID 125448936

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate (CID 169101015) is tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C[C@]1(C)CO.
What is the InChIKey of tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate?
The InChIKey is NJICUPQZQXLMDJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(2,3)15-9(14)12-7-5-6-11(12,4)8-13/h5-6,13H,7-8H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate?
tert-butyl (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-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 (5R)-5-(hydroxymethyl)-5-methyl-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 169101015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).