3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid

C11H17NO5 — CID 88797327

IUPAC3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
SMILESCC(CC(=O)O)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H17NO5/c1-7(5-9(13)14)6-10(15)17-11(16)8-3-2-4-12-8/h7-8,12H,2-6H2,1H3,(H,13,14)/t7?,8-/m0/s1
InChIKeyLJGKTCBYYQREBQ-MQWKRIRWSA-N
MW243.26 g/mol
LogP0.31
Rot. Bonds5

About 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid

3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid (PubChem CID 88797327) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
PubChem CID88797327
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Name3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid
SMILESCC(CC(=O)O)CC(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C11H17NO5/c1-7(5-9(13)14)6-10(15)17-11(16)8-3-2-4-12-8/h7-8,12H,2-6H2,1H3,(H,13,14)/t7?,8-/m0/s1
InChIKeyLJGKTCBYYQREBQ-MQWKRIRWSA-N
XLogP0.31
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-sulfanylpentanoyl (2S)-pyrrolidine-2-carboxylate
CID 88771059
[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
3-ethoxycarbonylsulfanylbutanoyl (2S)-pyrrolidine-2-carboxylate
CID 88795787
propanethioyl (2S)-pyrrolidine-2-carboxylate
CID 88795719
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
1-O-ethyl 2-O-[(2S)-pyrrolidine-2-carbonyl] oxalate
CID 139434827
[4-amino-4-oxo-2-(sulfanylmethyl)butanoyl] (2S)-pyrrolidine-2-carboxylate
CID 88785818
propan-2-yl (2R)-piperidine-2-carboxylate
CID 10197895
2-oxo-2-[(2S)-piperidine-2-carbonyl]oxyacetic acid
CID 174964673
(3S)-4-oxo-3-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 143102734
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid (CID 88797327) is 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid is CC(CC(=O)O)CC(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid?
The InChIKey is LJGKTCBYYQREBQ-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H17NO5/c1-7(5-9(13)14)6-10(15)17-11(16)8-3-2-4-12-8/h7-8,12H,2-6H2,1H3,(H,13,14)/t7?,8-/m0/s1.
What are the key properties of 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid?
3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid has a molecular weight of 243.26 g/mol, XLogP of 0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-[(2S)-pyrrolidine-2-carbonyl]oxypentanoic acid is sourced from PubChem (CID 88797327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).