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

C17H21NO3 — CID 77016560

IUPAC3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21NO3/c1-17(2)9-4-10-18(12-17)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,19,20)
InChIKeyZSEAXGRBJYAARX-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.05
Rot. Bonds3

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

3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (PubChem CID 77016560) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
PubChem CID77016560
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid
SMILESCC1(C)CCCN(C(=O)c2cccc(C=CC(=O)O)c2)C1
InChIInChI=1S/C17H21NO3/c1-17(2)9-4-10-18(12-17)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,19,20)
InChIKeyZSEAXGRBJYAARX-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

3-[3-(1,4-oxazepane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76979165
(3-aminophenyl)-(3,3-dimethylpiperidin-1-yl)methanone;hydrochloride
CID 119734697
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
3-[3-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906794
3-[3-(3,3-dimethylmorpholine-4-carbonyl)phenyl]prop-2-enoic acid
CID 76906957
3-[3-(2-ethylpyrrolidine-1-carbonyl)phenyl]prop-2-enoic acid
CID 76906648
(E)-3-[3-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 115966680
3-[3-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]prop-2-enoic acid
CID 77126544
(3,3-dimethylpyrrolidin-1-yl)-(3-iodophenyl)methanone
CID 79036864
3-(3-prop-1-en-2-ylphenyl)prop-2-enoic acid
CID 154271010
1-(3-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 63133748

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid (CID 77016560) is 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is CC1(C)CCCN(C(=O)c2cccc(C=CC(=O)O)c2)C1.
What is the InChIKey of 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
The InChIKey is ZSEAXGRBJYAARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(2)9-4-10-18(12-17)16(21)14-6-3-5-13(11-14)7-8-15(19)20/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid?
3-[3-(3,3-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-(3,3-dimethylpiperidine-1-carbonyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77016560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).