3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid

C15H17NO4 — CID 76907103

IUPAC3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ccc(C=CC(=O)O)cc2)CCO1
InChIInChI=1S/C15H17NO4/c1-11-10-16(8-9-20-11)15(19)13-5-2-12(3-6-13)4-7-14(17)18/h2-7,11H,8-10H2,1H3,(H,17,18)
InChIKeyCKJYXEPCTRTYTK-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.65
Rot. Bonds3

About 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid

3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76907103) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76907103
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CN(C(=O)c2ccc(C=CC(=O)O)cc2)CCO1
InChIInChI=1S/C15H17NO4/c1-11-10-16(8-9-20-11)15(19)13-5-2-12(3-6-13)4-7-14(17)18/h2-7,11H,8-10H2,1H3,(H,17,18)
InChIKeyCKJYXEPCTRTYTK-UHFFFAOYSA-N
XLogP1.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-fluoro-4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76913957
[4-(methylamino)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 62173081
(E)-3-[2-(2-methylmorpholine-4-carbonyl)thiophen-3-yl]prop-2-enoic acid
CID 63800351
[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 102964360
N-[4-(2-methylmorpholine-4-carbonyl)phenyl]methanesulfonamide
CID 46510193
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
(6-bromonaphthalen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 115283093
(E)-3-[4-(7-azaspiro[3.5]nonane-7-carbonyl)phenyl]prop-2-enoic acid
CID 146092031
ethyl (E)-3-[4-[[(2R)-2-methylmorpholine-4-carbonyl]amino]phenyl]prop-2-enoate
CID 94163940
(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647300

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid (CID 76907103) is 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid is CC1CN(C(=O)c2ccc(C=CC(=O)O)cc2)CCO1.
What is the InChIKey of 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is CKJYXEPCTRTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-10-16(8-9-20-11)15(19)13-5-2-12(3-6-13)4-7-14(17)18/h2-7,11H,8-10H2,1H3,(H,17,18).
What are the key properties of 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 275.30 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76907103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).