5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid

C12H21NO4 — CID 102688941

IUPAC5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)O1)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-7(12(2,3)4)13-10(14)8-5-6-9(17-8)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyPLRFWERYTIMQFU-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.17
Rot. Bonds3

About 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid

5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102688941) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102688941
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid
SMILESCC(NC(=O)C1CCC(C(=O)O)O1)C(C)(C)C
InChIInChI=1S/C12H21NO4/c1-7(12(2,3)4)13-10(14)8-5-6-9(17-8)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyPLRFWERYTIMQFU-UHFFFAOYSA-N
XLogP1.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,5S)-5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102945642
5-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102688909
(2R,5S)-5-(1-cyclohexylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102945182
5-[(3,3-dimethylbutan-2-ylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 113457975
5-(1-cyclopropylpropan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102688559
(2R,5S)-5-(1-methoxypropan-2-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102944312
(2R,5S)-5-[[1-(2-methylpropylamino)-1-oxopropan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102945643
5-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102688026
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
(2R,5S)-5-[(1-methoxy-3-methyl-1-oxopentan-2-yl)carbamoyl]oxolane-2-carboxylic acid
CID 102944751
(2R,5S)-5-[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]oxolane-2-carboxylic acid
CID 102944794
(2R,5S)-5-[1-(4-methylphenyl)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102944580

Frequently Asked Questions

What is the IUPAC name of 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid (CID 102688941) is 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid is CC(NC(=O)C1CCC(C(=O)O)O1)C(C)(C)C.
What is the InChIKey of 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is PLRFWERYTIMQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-7(12(2,3)4)13-10(14)8-5-6-9(17-8)11(15)16/h7-9H,5-6H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid?
5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-dimethylbutan-2-ylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102688941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).