tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate

C10H17NO3 — CID 11820076

IUPACtert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C10H17NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyJVFNWWYKORGWLR-BQBZGAKWSA-N
MW199.25 g/mol
LogP0.85
Rot. Bonds1

About tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11820076) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11820076
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H]1C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C10H17NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7-/m0/s1
InChIKeyJVFNWWYKORGWLR-BQBZGAKWSA-N
XLogP0.85
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 75302734
tert-butyl (2S,4R)-4-benzyl-5-oxopyrrolidine-2-carboxylate
CID 14504091
tert-butyl (4S)-2-oxoimidazolidine-4-carboxylate
CID 10511752
tert-butyl (5R)-4,5-dimethylpyrrolidine-2-carboxylate
CID 171795451
ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 158750029
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
CID 170452721
tert-butyl (2S,3S,4R)-3,4-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 11390235
tert-butyl 6-methylpiperidine-2-carboxylate
CID 78131880
(2S)-5-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 71748131
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
tert-butyl (2S,4S)-4-hydroxypiperidine-2-carboxylate
CID 96845258

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate (CID 11820076) is tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate is C[C@H]1C[C@@H](C(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JVFNWWYKORGWLR-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h6-7H,5H2,1-4H3,(H,11,12)/t6-,7-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11820076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).