5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid

C11H17NO6 — CID 102688062

IUPAC5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOC(=O)CCCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C11H17NO6/c1-17-9(13)3-2-6-12-10(14)7-4-5-8(18-7)11(15)16/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyYKKWUZUNQXDANO-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.31
Rot. Bonds6

About 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid

5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid (PubChem CID 102688062) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
PubChem CID102688062
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
SMILESCOC(=O)CCCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C11H17NO6/c1-17-9(13)3-2-6-12-10(14)7-4-5-8(18-7)11(15)16/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16)
InChIKeyYKKWUZUNQXDANO-UHFFFAOYSA-N
XLogP-0.31
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-ethoxypropylcarbamoyl)oxolane-2-carboxylic acid
CID 102687639
(2R,5S)-5-(6-hydroxyhexylcarbamoyl)oxolane-2-carboxylic acid
CID 107846499
(2R,5S)-5-(3-cyclopentylpropylcarbamoyl)oxolane-2-carboxylic acid
CID 106003701
(2R,5S)-5-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102944882
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
5-(3-sulfamoylpropylcarbamoyl)oxolane-2-carboxylic acid
CID 102688396
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688288
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688981
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
5-[3-(4-methylpiperidin-1-yl)propylcarbamoyl]oxolane-2-carboxylic acid
CID 102687778
(2R,5S)-5-(pent-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945764

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid?
The IUPAC name of 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid (CID 102688062) is 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid?
The canonical SMILES for 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid is COC(=O)CCCNC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid?
The InChIKey is YKKWUZUNQXDANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-17-9(13)3-2-6-12-10(14)7-4-5-8(18-7)11(15)16/h7-8H,2-6H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid?
5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 102688062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).