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

C15H19NO3 — CID 61433056

IUPAC3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2)11-19-10-9-16(15)13-6-3-12(4-7-13)5-8-14(17)18/h3-8H,9-11H2,1-2H3,(H,17,18)
InChIKeyTWJHTANSZVLEEE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.40
Rot. Bonds3

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

3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid (PubChem CID 61433056) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
PubChem CID61433056
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C15H19NO3/c1-15(2)11-19-10-9-16(15)13-6-3-12(4-7-13)5-8-14(17)18/h3-8H,9-11H2,1-2H3,(H,17,18)
InChIKeyTWJHTANSZVLEEE-UHFFFAOYSA-N
XLogP2.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.40
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-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid (CID 61433056) is 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid is CC1(C)COCCN1c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
The InChIKey is TWJHTANSZVLEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-15(2)11-19-10-9-16(15)13-6-3-12(4-7-13)5-8-14(17)18/h3-8H,9-11H2,1-2H3,(H,17,18).
What are the key properties of 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid?
3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 61433056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).