5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid

C8H13NO3 — CID 4154053

IUPAC5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C(=O)CCC1C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)9-6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyJKROOJVDSHRXCY-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.47
Rot. Bonds2

About 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid

5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid (PubChem CID 4154053) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
PubChem CID4154053
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid
SMILESCC(C)N1C(=O)CCC1C(=O)O
InChIInChI=1S/C8H13NO3/c1-5(2)9-6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKeyJKROOJVDSHRXCY-UHFFFAOYSA-N
XLogP0.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-Acetyl-L-proline
CID 66141
N-Methyl-L-proline
CID 643474
N-acetyl-D-proline
CID 719436
N,N-Dimethylproline
CID 448301
1-formyl-L-proline
CID 96434
1-Methylpyrrolidine-2-carboxylic acid
CID 557
Methyl (2S)-1-methyl-5-oxoprolinate
CID 12361160
N-Succinyl-L-proline
CID 4389
(2S)-2-Carboxy-gamma-oxo-1-pyrrolidinebutanoic acid
CID 194156
DL-Acetylproline
CID 322640
1-(2,2-Dimethylpropanoyl)pyrrolidine-2-carboxylic acid
CID 2740698
(2R)-1-methylpyrrolidine-2-carboxylic acid
CID 854034

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid (CID 4154053) is 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid is CC(C)N1C(=O)CCC1C(=O)O.
What is the InChIKey of 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
The InChIKey is JKROOJVDSHRXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5(2)9-6(8(11)12)3-4-7(9)10/h5-6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid?
5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-1-propan-2-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 4154053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).