tert-butyl 5-oxopyrrolidine-2-carboxylate

C9H15NO3 — CID 13295412

IUPACtert-butyl 5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=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)
InChIKeyQXGSPAGZWRTTOT-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.61
Rot. Bonds1

About tert-butyl 5-oxopyrrolidine-2-carboxylate

tert-butyl 5-oxopyrrolidine-2-carboxylate (PubChem CID 13295412) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is tert-butyl 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxopyrrolidine-2-carboxylate
PubChem CID13295412
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nametert-butyl 5-oxopyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(=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)
InChIKeyQXGSPAGZWRTTOT-UHFFFAOYSA-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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Related Compounds

Pyroglutamate
CID 5289118
Ethyl 5-oxo-L-prolinate
CID 2724446
Methyl 5-oxo-L-prolinate
CID 78646
Butyl 5-oxo-L-prolinate
CID 107609
Methyl 5-oxo-DL-prolinate
CID 500249
5-Oxoprolinate
CID 21226158
Butyl 5-oxopyrrolidine-2-carboxylate
CID 4460732
5-Oxoproline ethyl ester
CID 98047
tert-butyl (2R)-pyrrolidine-2-carboxylate hydrochloride
CID 44629909
tert-Butyl L-prolinate hydrochloride
CID 6453107
L-Proline 1,1-dimethylethyl ester
CID 6453108
tert-Butyl 5-oxo-L-prolinate
CID 10888648

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl 5-oxopyrrolidine-2-carboxylate (CID 13295412) is tert-butyl 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxopyrrolidine-2-carboxylate is CC(C)(C)OC(=O)C1CCC(=O)N1.
What is the InChIKey of tert-butyl 5-oxopyrrolidine-2-carboxylate?
The InChIKey is QXGSPAGZWRTTOT-UHFFFAOYSA-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).
What are the key properties of tert-butyl 5-oxopyrrolidine-2-carboxylate?
tert-butyl 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 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 13295412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).