1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid

C17H19NO5 — CID 126775355

IUPAC1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(18-8-2-1-3-13(18)17(20)21)7-5-12-4-6-14-15(11-12)23-10-9-22-14/h4-7,11,13H,1-3,8-10H2,(H,20,21)
InChIKeyPIAFMJQZUOMCFK-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.94
Rot. Bonds3

About 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid

1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid (PubChem CID 126775355) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
PubChem CID126775355
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1CCCCN1C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO5/c19-16(18-8-2-1-3-13(18)17(20)21)7-5-12-4-6-14-15(11-12)23-10-9-22-14/h4-7,11,13H,1-3,8-10H2,(H,20,21)
InChIKeyPIAFMJQZUOMCFK-UHFFFAOYSA-N
XLogP1.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2-methylpiperidin-1-yl)prop-2-en-1-one
CID 43010826
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 45427089
1-[3-(4-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 57367922
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 43092189
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43092074
(2S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 92928090
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 126791895
(E)-3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-ethylpiperidin-1-yl]prop-2-en-1-one
CID 692638
tert-butyl (2S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]pyrrolidine-2-carboxylate
CID 132990202
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 43355566
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid (CID 126775355) is 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid is O=C(O)C1CCCCN1C(=O)C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
The InChIKey is PIAFMJQZUOMCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c19-16(18-8-2-1-3-13(18)17(20)21)7-5-12-4-6-14-15(11-12)23-10-9-22-14/h4-7,11,13H,1-3,8-10H2,(H,20,21).
What are the key properties of 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid?
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 126775355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).