3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid

C9H15NO3 — CID 105359947

IUPAC3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(=O)NC1C(=O)O
InChIInChI=1S/C9H15NO3/c1-9(2,3)5-4-6(11)10-7(5)8(12)13/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyDVPWXEVMBHEULT-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.62
Rot. Bonds1

About 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid

3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105359947) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105359947
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1CC(=O)NC1C(=O)O
InChIInChI=1S/C9H15NO3/c1-9(2,3)5-4-6(11)10-7(5)8(12)13/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13)
InChIKeyDVPWXEVMBHEULT-UHFFFAOYSA-N
XLogP0.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3S)-3-fluoro-5-oxopyrrolidine-2-carboxylic acid
CID 55300983
3-(3,5-dimethylphenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 105360038
(2S,3R)-5-oxo-3-(2,3,4,5,6-pentafluorophenyl)pyrrolidine-2-carboxylic acid
CID 10979324
3-methoxycarbonyl-5-oxopyrrolidine-2-carboxylic acid
CID 175573058
3-cycloheptyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359954
3-(4-chlorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 72810364
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
3-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83642665
(2S,3R)-3-(3-fluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 129366137
3-(2,5-difluorophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 105359926

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid (CID 105359947) is 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid is CC(C)(C)C1CC(=O)NC1C(=O)O.
What is the InChIKey of 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DVPWXEVMBHEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)5-4-6(11)10-7(5)8(12)13/h5,7H,4H2,1-3H3,(H,10,11)(H,12,13).
What are the key properties of 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid?
3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 185.22 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105359947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).