tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate

C11H17NO4 — CID 10823170

IUPACtert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate
SMILESCOC1=CC(=O)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-7-8(13)6-9(15-5)12(7)10(14)16-11(2,3)4/h6-7H,1-5H3/t7-/m0/s1
InChIKeyIEKNTHVUOXCVQU-ZETCQYMHSA-N
MW227.26 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate

tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate (PubChem CID 10823170) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate
PubChem CID10823170
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate
SMILESCOC1=CC(=O)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO4/c1-7-8(13)6-9(15-5)12(7)10(14)16-11(2,3)4/h6-7H,1-5H3/t7-/m0/s1
InChIKeyIEKNTHVUOXCVQU-ZETCQYMHSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
tert-butyl (2R,3R)-2-methyl-4-oxo-3-(trideuteriomethyl)azetidine-1-carboxylate
CID 58618366
tert-butyl 2-methyl-5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 165438605
ditert-butyl (2S)-4-methyl-6-oxo-2,3-dihydropyridine-1,2-dicarboxylate
CID 135012871
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302
tert-butyl (2S)-2-(methoxymethyl)-5-oxo-2H-pyrrole-1-carboxylate
CID 10036680
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl (2R)-2-methoxy-5-oxopyrrolidine-1-carboxylate
CID 99978734
tert-butyl (2S,4R)-4-hydroxy-2-methyl-6-oxopiperidine-1-carboxylate
CID 102357347
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate (CID 10823170) is tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate is COC1=CC(=O)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate?
The InChIKey is IEKNTHVUOXCVQU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7-8(13)6-9(15-5)12(7)10(14)16-11(2,3)4/h6-7H,1-5H3/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate?
tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-methoxy-2-methyl-3-oxo-2H-pyrrole-1-carboxylate is sourced from PubChem (CID 10823170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).