3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid

C16H21NO3 — CID 76936160

IUPAC3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CC(C)OCC1C
InChIInChI=1S/C16H21NO3/c1-11-8-14(5-7-16(18)19)4-6-15(11)17-9-13(3)20-10-12(17)2/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyLOKFAULCAWBJDH-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.71
Rot. Bonds3

About 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid

3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid (PubChem CID 76936160) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
PubChem CID76936160
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(C=CC(=O)O)ccc1N1CC(C)OCC1C
InChIInChI=1S/C16H21NO3/c1-11-8-14(5-7-16(18)19)4-6-15(11)17-9-13(3)20-10-12(17)2/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)
InChIKeyLOKFAULCAWBJDH-UHFFFAOYSA-N
XLogP2.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid (CID 76936160) is 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid is Cc1cc(C=CC(=O)O)ccc1N1CC(C)OCC1C.
What is the InChIKey of 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid?
The InChIKey is LOKFAULCAWBJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-8-14(5-7-16(18)19)4-6-15(11)17-9-13(3)20-10-12(17)2/h4-8,12-13H,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid?
3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dimethylmorpholin-4-yl)-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76936160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).