tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate

C9H15NO3 — CID 10888648

IUPACtert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyQXGSPAGZWRTTOT-LURJTMIESA-N
MW185.22 g/mol
LogP0.61
Rot. Bonds1

About tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 10888648) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID10888648
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyQXGSPAGZWRTTOT-LURJTMIESA-N
XLogP0.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 10888648) is tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is QXGSPAGZWRTTOT-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 10888648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).