4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid

C16H19N3O6 — CID 154782627

IUPAC4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid
SMILESCOCCOc1ccc(C#N)cc1NC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C16H19N3O6/c1-23-6-7-25-13-3-2-11(9-17)8-12(13)18-16(22)19-4-5-24-14(10-19)15(20)21/h2-3,8,14H,4-7,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyMHMTXFDTOXTMFK-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.90
Rot. Bonds6

About 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid

4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid (PubChem CID 154782627) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid
PubChem CID154782627
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid
SMILESCOCCOc1ccc(C#N)cc1NC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C16H19N3O6/c1-23-6-7-25-13-3-2-11(9-17)8-12(13)18-16(22)19-4-5-24-14(10-19)15(20)21/h2-3,8,14H,4-7,10H2,1H3,(H,18,22)(H,20,21)
InChIKeyMHMTXFDTOXTMFK-UHFFFAOYSA-N
XLogP0.90
TPSA121.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid (CID 154782627) is 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid is COCCOc1ccc(C#N)cc1NC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid?
The InChIKey is MHMTXFDTOXTMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-23-6-7-25-13-3-2-11(9-17)8-12(13)18-16(22)19-4-5-24-14(10-19)15(20)21/h2-3,8,14H,4-7,10H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid?
4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid has a molecular weight of 349.34 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-2-(2-methoxyethoxy)phenyl]carbamoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 154782627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).