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

C17H19NO5 — CID 45427089

IUPAC1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H19NO5/c19-16(18-7-5-13(6-8-18)17(20)21)4-2-12-1-3-14-15(11-12)23-10-9-22-14/h1-4,11,13H,5-10H2,(H,20,21)/b4-2+
InChIKeyWPOPBKLQTDPPOD-DUXPYHPUSA-N
MW317.34 g/mol
LogP1.79
Rot. Bonds3

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

1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid (PubChem CID 45427089) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
PubChem CID45427089
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C17H19NO5/c19-16(18-7-5-13(6-8-18)17(20)21)4-2-12-1-3-14-15(11-12)23-10-9-22-14/h1-4,11,13H,5-10H2,(H,20,21)/b4-2+
InChIKeyWPOPBKLQTDPPOD-DUXPYHPUSA-N
XLogP1.79
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 ≤ 51.79
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

methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
1-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-4-carboxylic acid
CID 11049285
1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9170572
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 126775355
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 6258069
(E)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 17480306
1-[(E)-3-(4-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43238979
(E)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 41310868
1-[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 103599155
1-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 43091920

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid (CID 45427089) is 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)/C=C/c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
The InChIKey is WPOPBKLQTDPPOD-DUXPYHPUSA-N. The full InChI is InChI=1S/C17H19NO5/c19-16(18-7-5-13(6-8-18)17(20)21)4-2-12-1-3-14-15(11-12)23-10-9-22-14/h1-4,11,13H,5-10H2,(H,20,21)/b4-2+.
What are the key properties of 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid?
1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid has a molecular weight of 317.34 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 45427089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).