tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate

C11H17NO4 — CID 10036680

IUPACtert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-8(7-15-4)5-6-9(12)13/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyYSZLHGSUSLRNAV-QMMMGPOBSA-N
MW227.26 g/mol
LogP1.33
Rot. Bonds2

About tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10036680) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
PubChem CID10036680
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
SMILESCOC[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-8(7-15-4)5-6-9(12)13/h5-6,8H,7H2,1-4H3/t8-/m0/s1
InChIKeyYSZLHGSUSLRNAV-QMMMGPOBSA-N
XLogP1.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-but-3-enyl-5-oxo-2H-pyrrole-1-carboxylate
CID 12034471
tert-butyl 2-buta-2,3-dienyl-5-oxo-2H-pyrrole-1-carboxylate
CID 53483909
tert-butyl 5-oxo-2-pent-4-enyl-2H-pyrrole-1-carboxylate
CID 12034472
tert-butyl (2S)-2-[(1R)-1-hydroxyethyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 130866312
tert-butyl 2-[hydroxy(diphenyl)methyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 139246468
2-O-benzyl 1-O-tert-butyl (2S)-5-oxo-2H-pyrrole-1,2-dicarboxylate
CID 126970546
tert-butyl 5-bromo-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968732
dimethyl 2-[(S)-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-2-yl]-phenylmethyl]propanedioate
CID 102450873
tert-butyl 5-cyclopropyl-1-(methoxymethyl)-3-oxo-1H-isoindole-2-carboxylate
CID 175968678
tert-butyl (2S)-2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-5-oxo-2H-pyrrole-1-carboxylate
CID 134944886
tert-butyl (2S,5R)-4-oxo-3-azatricyclo[4.2.1.02,5]non-7-ene-3-carboxylate
CID 59850891
tert-butyl (3S,4R)-3-amino-4-(methoxymethyl)pyrrolidine-1-carboxylate
CID 155675762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate (CID 10036680) is tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate is COC[C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is YSZLHGSUSLRNAV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(14)12-8(7-15-4)5-6-9(12)13/h5-6,8H,7H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.33, 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-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10036680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).