tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate

C11H18N2O3 — CID 56954347

IUPACtert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate
SMILESC[C@@H]1NC(=O)C=C1NCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-7-8(5-9(14)13-7)12-6-10(15)16-11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyOPGRBJVYEMCQFE-ZETCQYMHSA-N
MW226.28 g/mol
LogP0.32
Rot. Bonds3

About tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate

tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate (PubChem CID 56954347) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate
PubChem CID56954347
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nametert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate
SMILESC[C@@H]1NC(=O)C=C1NCC(=O)OC(C)(C)C
InChIInChI=1S/C11H18N2O3/c1-7-8(5-9(14)13-7)12-6-10(15)16-11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,14)/t7-/m0/s1
InChIKeyOPGRBJVYEMCQFE-ZETCQYMHSA-N
XLogP0.32
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate (CID 56954347) is tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate is C[C@@H]1NC(=O)C=C1NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate?
The InChIKey is OPGRBJVYEMCQFE-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-7-8(5-9(14)13-7)12-6-10(15)16-11(2,3)4/h5,7,12H,6H2,1-4H3,(H,13,14)/t7-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate?
tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate has a molecular weight of 226.28 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-methyl-5-oxo-1,2-dihydropyrrol-3-yl]amino]acetate is sourced from PubChem (CID 56954347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).