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

C11H17NO3 — CID 171048922

IUPACtert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyJLOORMCSFCUUTQ-VIFPVBQESA-N
MW211.26 g/mol
LogP2.10
Rot. Bonds1

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

tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 171048922) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID171048922
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H17NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m0/s1
InChIKeyJLOORMCSFCUUTQ-VIFPVBQESA-N
XLogP2.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate (CID 171048922) is tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate is CC(=O)[C@@H]1CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is JLOORMCSFCUUTQ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(13)9-6-5-7-12(9)10(14)15-11(2,3)4/h5,7,9H,6H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 171048922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).