4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid

C7H9NO5 — CID 121340104

IUPAC4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)C1C(=O)NCC1C(=O)O
InChIInChI=1S/C7H9NO5/c1-13-7(12)4-3(6(10)11)2-8-5(4)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySKBYPZKVSWMIQC-UHFFFAOYSA-N
MW187.15 g/mol
LogP-1.39
Rot. Bonds2

About 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid

4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 121340104) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID121340104
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
SMILESCOC(=O)C1C(=O)NCC1C(=O)O
InChIInChI=1S/C7H9NO5/c1-13-7(12)4-3(6(10)11)2-8-5(4)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeySKBYPZKVSWMIQC-UHFFFAOYSA-N
XLogP-1.39
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-1.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4R)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 95986853
methyl (3R,4S)-2-oxo-4-propan-2-ylpyrrolidine-3-carboxylate
CID 95986850
(3S,4S)-4-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 131851987
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
(3R,4R)-4-amino-5-oxopyrrolidine-3-carboxylic acid;hydrochloride
CID 171921039
(1S,4S)-4-methoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 138633499
methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 134531876
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
CID 122583066
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid (CID 121340104) is 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid is COC(=O)C1C(=O)NCC1C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SKBYPZKVSWMIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO5/c1-13-7(12)4-3(6(10)11)2-8-5(4)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid?
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 187.15 g/mol, XLogP of -1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 121340104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).