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

C16H19NO4 — CID 76906957

IUPAC3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-16(2)11-21-9-8-17(16)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10H,8-9,11H2,1-2H3,(H,18,19)
InChIKeyZWNLKUHIZZWHHE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.04
Rot. Bonds3

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

3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 76906957) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
PubChem CID76906957
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)COCCN1C(=O)c1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H19NO4/c1-16(2)11-21-9-8-17(16)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10H,8-9,11H2,1-2H3,(H,18,19)
InChIKeyZWNLKUHIZZWHHE-UHFFFAOYSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.04
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-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
3-[4-(3,3-dimethylmorpholin-4-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76904042
3-[4-(3,3-dimethylmorpholin-4-yl)phenyl]prop-2-enoic acid
CID 61433056
3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 77016560
N-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]pentanamide
CID 110353014
1-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-3-propan-2-ylurea
CID 51095578
(3-amino-4-methylphenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 61428416
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
N-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-2-fluorobenzamide
CID 110353024
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
1-[4-(3,3-dimethylmorpholine-4-carbonyl)phenyl]-3-phenylurea
CID 110352798

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid (CID 76906957) is 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid is CC1(C)COCCN1C(=O)c1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is ZWNLKUHIZZWHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2)11-21-9-8-17(16)15(20)13-5-3-4-12(10-13)6-7-14(18)19/h3-7,10H,8-9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76906957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).