tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate

C10H17NO3 — CID 10535992

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

About tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 10535992) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID10535992
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESC[C@H]1CC(=O)N[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6-5-7(12)11-8(6)9(13)14-10(2,3)4/h6,8H,5H2,1-4H3,(H,11,12)/t6-,8-/m0/s1
InChIKeyZIHWXJZHTYYPFB-XPUUQOCRSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 10535992) is tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate is C[C@H]1CC(=O)N[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ZIHWXJZHTYYPFB-XPUUQOCRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6-5-7(12)11-8(6)9(13)14-10(2,3)4/h6,8H,5H2,1-4H3,(H,11,12)/t6-,8-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S,3S)-3-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,3S)-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10535992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).