tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C12H21NO2 — CID 10632298

IUPACtert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCC1=N[C@H](C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C12H21NO2/c1-6-9-7-8(2)10(13-9)11(14)15-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1
InChIKeyPBGRIUOTABODEE-WPRPVWTQSA-N
MW211.30 g/mol
LogP2.59
Rot. Bonds2

About tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 10632298) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID10632298
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCC1=N[C@H](C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C12H21NO2/c1-6-9-7-8(2)10(13-9)11(14)15-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1
InChIKeyPBGRIUOTABODEE-WPRPVWTQSA-N
XLogP2.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 10632298) is tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CCC1=N[C@H](C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is PBGRIUOTABODEE-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H21NO2/c1-6-9-7-8(2)10(13-9)11(14)15-12(3,4)5/h8,10H,6-7H2,1-5H3/t8-,10-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-5-ethyl-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 10632298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).