3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid

C17H21NO3 — CID 77077272

IUPAC3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21NO3/c1-12-6-7-13(2)18(11-12)17(21)15-5-3-4-14(10-15)8-9-16(19)20/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,19,20)
InChIKeyQLBNLBPBSIBJLS-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.05
Rot. Bonds3

About 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid

3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 77077272) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID77077272
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1CCC(C)N(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21NO3/c1-12-6-7-13(2)18(11-12)17(21)15-5-3-4-14(10-15)8-9-16(19)20/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,19,20)
InChIKeyQLBNLBPBSIBJLS-UHFFFAOYSA-N
XLogP3.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-methylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 109375240
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[4-(2,5-dimethylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 77077286
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
3-[3-(4-ethylpiperazine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906517
(E)-3-[3-(cyclopropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231046
3-[3-(4-methylcyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77052872
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 77077272) is 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is CC1CCC(C)N(C(=O)c2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is QLBNLBPBSIBJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12-6-7-13(2)18(11-12)17(21)15-5-3-4-14(10-15)8-9-16(19)20/h3-5,8-10,12-13H,6-7,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,5-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77077272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).