tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate

C12H19NO4 — CID 101231594

IUPACtert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-9(14)16-8-10-6-5-7-13(10)11(15)17-12(2,3)4/h5,7,10H,6,8H2,1-4H3/t10-/m0/s1
InChIKeyLFNYAZWFWSMDDX-JTQLQIEISA-N
MW241.29 g/mol
LogP2.07
Rot. Bonds2

About tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate (PubChem CID 101231594) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate
PubChem CID101231594
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nametert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-9(14)16-8-10-6-5-7-13(10)11(15)17-12(2,3)4/h5,7,10H,6,8H2,1-4H3/t10-/m0/s1
InChIKeyLFNYAZWFWSMDDX-JTQLQIEISA-N
XLogP2.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate (CID 101231594) is tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate is CC(=O)OC[C@@H]1CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is LFNYAZWFWSMDDX-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NO4/c1-9(14)16-8-10-6-5-7-13(10)11(15)17-12(2,3)4/h5,7,10H,6,8H2,1-4H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(acetyloxymethyl)-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 101231594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).