(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid

C16H19NO4 — CID 102964360

IUPAC(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCOC1CCCN(C(=O)c2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H19NO4/c1-21-14-3-2-10-17(11-14)16(20)13-7-4-12(5-8-13)6-9-15(18)19/h4-9,14H,2-3,10-11H2,1H3,(H,18,19)/b9-6+
InChIKeyNKAYABJJKJOHTB-RMKNXTFCSA-N
MW289.33 g/mol
LogP2.04
Rot. Bonds4

About (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid

(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 102964360) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID102964360
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCOC1CCCN(C(=O)c2ccc(/C=C/C(=O)O)cc2)C1
InChIInChI=1S/C16H19NO4/c1-21-14-3-2-10-17(11-14)16(20)13-7-4-12(5-8-13)6-9-15(18)19/h4-9,14H,2-3,10-11H2,1H3,(H,18,19)/b9-6+
InChIKeyNKAYABJJKJOHTB-RMKNXTFCSA-N
XLogP2.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)-3-pyridinyl]prop-2-enoic acid
CID 102964358
(E)-3-[4-(3-methoxypyrrolidine-1-carbonyl)-2-methylphenyl]prop-2-enoic acid
CID 103537455
3-[4-(2-methylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76907103
(3-methoxypiperidin-1-yl)-(3-methylphenyl)methanone
CID 122545527
4-[3-(3-ethoxypiperidin-1-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126779867
(3-amino-4-methoxyphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 102955038
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623
(E)-3-[3-fluoro-4-[(3-methoxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 102964669
(3-methoxypiperidin-1-yl)-[4-(2-methylsulfanylphenyl)phenyl]methanone
CID 119064304
4-[(3-methoxypiperidine-1-carbonyl)amino]benzoic acid
CID 102962894
4-(3-methoxypiperidine-1-carbonyl)-1-methylpyridin-2-one
CID 113231198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 102964360) is (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid is COC1CCCN(C(=O)c2ccc(/C=C/C(=O)O)cc2)C1.
What is the InChIKey of (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is NKAYABJJKJOHTB-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-14-3-2-10-17(11-14)16(20)13-7-4-12(5-8-13)6-9-15(18)19/h4-9,14H,2-3,10-11H2,1H3,(H,18,19)/b9-6+.
What are the key properties of (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
(E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(3-methoxypiperidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102964360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).