tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate

C11H19NO3 — CID 11390235

IUPACtert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C11H19NO3/c1-6-7(2)9(13)12-8(6)10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,13)/t6-,7+,8-/m0/s1
InChIKeyRCSBAYRXCDFCGH-RNJXMRFFSA-N
MW213.28 g/mol
LogP1.10
Rot. Bonds1

About tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11390235) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11390235
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H]1C
InChIInChI=1S/C11H19NO3/c1-6-7(2)9(13)12-8(6)10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,13)/t6-,7+,8-/m0/s1
InChIKeyRCSBAYRXCDFCGH-RNJXMRFFSA-N
XLogP1.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl 1-oxo-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,4-c]pyridine-4-carboxylate
CID 167720519
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
CID 58907305
tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 75302734
tert-butyl (4S)-2-oxoimidazolidine-4-carboxylate
CID 10511752
tert-butyl (2S,3S,4R)-4-(2-methylprop-2-enyl)-5-oxo-3-propylpyrrolidine-2-carboxylate
CID 25179597
tert-butyl (3R)-4-oxooxolane-3-carboxylate
CID 86334856
tert-butyl 2,4,5-trimethyloxolane-3-carboxylate
CID 65155560
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
5-O-tert-butyl 3-O-methyl (3S,4R,5S,6R)-4-methyl-2-oxo-6-phenylpiperidine-3,5-dicarboxylate
CID 12996378

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate (CID 11390235) is tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate is C[C@@H]1[C@@H](C(=O)OC(C)(C)C)NC(=O)[C@@H]1C.
What is the InChIKey of tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is RCSBAYRXCDFCGH-RNJXMRFFSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-7(2)9(13)12-8(6)10(14)15-11(3,4)5/h6-8H,1-5H3,(H,12,13)/t6-,7+,8-/m0/s1.
What are the key properties of tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11390235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).