2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid

C14H16N2O3 — CID 81273848

IUPAC2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
SMILESCc1cc(N2CCOC(CC(=O)O)C2)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-10-6-12(3-2-11(10)8-15)16-4-5-19-13(9-16)7-14(17)18/h2-3,6,13H,4-5,7,9H2,1H3,(H,17,18)
InChIKeyWWESPTLMEGJMFE-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.55
Rot. Bonds3

About 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid

2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid (PubChem CID 81273848) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
PubChem CID81273848
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
SMILESCc1cc(N2CCOC(CC(=O)O)C2)ccc1C#N
InChIInChI=1S/C14H16N2O3/c1-10-6-12(3-2-11(10)8-15)16-4-5-19-13(9-16)7-14(17)18/h2-3,6,13H,4-5,7,9H2,1H3,(H,17,18)
InChIKeyWWESPTLMEGJMFE-UHFFFAOYSA-N
XLogP1.55
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid (CID 81273848) is 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid is Cc1cc(N2CCOC(CC(=O)O)C2)ccc1C#N.
What is the InChIKey of 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid?
The InChIKey is WWESPTLMEGJMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-6-12(3-2-11(10)8-15)16-4-5-19-13(9-16)7-14(17)18/h2-3,6,13H,4-5,7,9H2,1H3,(H,17,18).
What are the key properties of 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid?
2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 81273848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).