4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

C12H19N3O4 — CID 66249969

IUPAC4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCCN(CCC#N)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-15(6-4-5-13)11(18)14-9-7-19-8-12(9,2)10(16)17/h9H,3-4,6-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGZXLXAPLUFQRBU-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.42
Rot. Bonds5

About 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid

4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (PubChem CID 66249969) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
PubChem CID66249969
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
SMILESCCN(CCC#N)C(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-3-15(6-4-5-13)11(18)14-9-7-19-8-12(9,2)10(16)17/h9H,3-4,6-8H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGZXLXAPLUFQRBU-UHFFFAOYSA-N
XLogP0.42
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid with MolForge

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Related Compounds

4-[[2-cyanoethyl(2-methylpropyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249383
4-[[butyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248574
2-[[2-cyanoethyl(ethyl)carbamoyl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 82762365
4-[[cyclopropylmethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66249785
4-[[ethyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 66248589
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 107482045
4-(butanoylamino)-3-methyloxolane-3-carboxylic acid
CID 66255086
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
4-(2-aminoethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248978
4-[[but-3-enyl(methyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 114265053
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
4-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methyloxolane-3-carboxylic acid
CID 104903670

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid (CID 66249969) is 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is CCN(CCC#N)C(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
The InChIKey is GZXLXAPLUFQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-3-15(6-4-5-13)11(18)14-9-7-19-8-12(9,2)10(16)17/h9H,3-4,6-8H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid?
4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanoethyl(ethyl)carbamoyl]amino]-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).