4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid

C13H21N3O4 — CID 66251544

IUPAC4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)N(C)CCC#N)C1COCC1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-6-16(13(19)15(2)7-4-5-14)11-9-20-8-10(11)12(17)18/h10-11H,3-4,6-9H2,1-2H3,(H,17,18)
InChIKeyRKWIYGGRBDZUDF-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.76
Rot. Bonds6

About 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid

4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid (PubChem CID 66251544) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
PubChem CID66251544
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
SMILESCCCN(C(=O)N(C)CCC#N)C1COCC1C(=O)O
InChIInChI=1S/C13H21N3O4/c1-3-6-16(13(19)15(2)7-4-5-14)11-9-20-8-10(11)12(17)18/h10-11H,3-4,6-9H2,1-2H3,(H,17,18)
InChIKeyRKWIYGGRBDZUDF-UHFFFAOYSA-N
XLogP0.76
TPSA93.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-ethoxyethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 81037296
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid
CID 66245749
4-[[cyclopropylmethyl(ethyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 66253895
4-[ethyl-[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]oxolane-3-carboxylic acid
CID 66246552
4-[(2-cyclobutylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 103162016
4-[propyl(2-propylpentanoyl)amino]oxolane-3-carboxylic acid
CID 82985265
4-[[2-(methylamino)acetyl]-propylamino]oxolane-3-carboxylic acid
CID 66254737
4-[propyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
CID 66252612
4-[[(2R)-2-aminobutanoyl]-propylamino]oxolane-3-carboxylic acid
CID 66254352
4-[4-aminobutanoyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254547

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid (CID 66251544) is 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid is CCCN(C(=O)N(C)CCC#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid?
The InChIKey is RKWIYGGRBDZUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-6-16(13(19)15(2)7-4-5-14)11-9-20-8-10(11)12(17)18/h10-11H,3-4,6-9H2,1-2H3,(H,17,18).
What are the key properties of 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid?
4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).