5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid

C8H10N2O4 — CID 102688288

IUPAC5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
SMILESN#CCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C8H10N2O4/c9-3-4-10-7(11)5-1-2-6(14-5)8(12)13/h5-6H,1-2,4H2,(H,10,11)(H,12,13)
InChIKeyTWJHNLGERBUAFW-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.74
Rot. Bonds3

About 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid

5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid (PubChem CID 102688288) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
PubChem CID102688288
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid
SMILESN#CCNC(=O)C1CCC(C(=O)O)O1
InChIInChI=1S/C8H10N2O4/c9-3-4-10-7(11)5-1-2-6(14-5)8(12)13/h5-6H,1-2,4H2,(H,10,11)(H,12,13)
InChIKeyTWJHNLGERBUAFW-UHFFFAOYSA-N
XLogP-0.74
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-5-(but-2-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945677
(2R,5S)-5-(ethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944287
(2R,5S)-5-(cyclopropylmethylcarbamoyl)oxolane-2-carboxylic acid
CID 102944290
(2R,5S)-5-(pent-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945764
(2R,5S)-5-(but-3-ynylcarbamoyl)oxolane-2-carboxylic acid
CID 102945299
(2R,5S)-5-[[2-(ethylamino)-2-oxoethyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944416
5-[(4-methoxy-4-oxobutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688062
(2S,5R)-5-(methoxycarbamoyl)oxolane-2-carboxylic acid
CID 131204169
5-[2-(carbamoylamino)ethylcarbamoyl]oxolane-2-carboxylic acid
CID 102688875
(2R,5S)-5-[(3-hydroxy-2-methylpropyl)carbamoyl]oxolane-2-carboxylic acid
CID 102945348
5-(2-methylsulfinylethylcarbamoyl)oxolane-2-carboxylic acid
CID 102688981
(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid?
The IUPAC name of 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid (CID 102688288) is 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid.
What is the SMILES notation for 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid?
The canonical SMILES for 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid is N#CCNC(=O)C1CCC(C(=O)O)O1.
What is the InChIKey of 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid?
The InChIKey is TWJHNLGERBUAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c9-3-4-10-7(11)5-1-2-6(14-5)8(12)13/h5-6H,1-2,4H2,(H,10,11)(H,12,13).
What are the key properties of 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid?
5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid has a molecular weight of 198.18 g/mol, XLogP of -0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylcarbamoyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 102688288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).