1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid

C17H18ClNO5 — CID 126794675

IUPAC1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H18ClNO5/c18-13-8-11(9-14-16(13)24-7-6-23-14)3-4-15(20)19-5-1-2-12(10-19)17(21)22/h3-4,8-9,12H,1-2,5-7,10H2,(H,21,22)
InChIKeyWPCONENPQHYQGZ-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.45
Rot. Bonds3

About 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid

1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 126794675) has the molecular formula C17H18ClNO5 and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
PubChem CID126794675
Molecular FormulaC17H18ClNO5
Molecular Weight351.79 g/mol
Exact Mass351.09
IUPAC Name1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H18ClNO5/c18-13-8-11(9-14-16(13)24-7-6-23-14)3-4-15(20)19-5-1-2-12(10-19)17(21)22/h3-4,8-9,12H,1-2,5-7,10H2,(H,21,22)
InChIKeyWPCONENPQHYQGZ-UHFFFAOYSA-N
XLogP2.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid with MolForge

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Related Compounds

1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(3S)-1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 78925353
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632686
[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8632685
1-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-N-propylpiperidine-3-carboxamide
CID 49402728
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]prop-2-en-1-one
CID 55520869
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidine-3-carboxylic acid
CID 43440847
1-[3-(3,5-dimethoxyphenyl)prop-2-enoyl]piperidine-3-carboxylic acid
CID 126794677

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid (CID 126794675) is 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)C=Cc2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is WPCONENPQHYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5/c18-13-8-11(9-14-16(13)24-7-6-23-14)3-4-15(20)19-5-1-2-12(10-19)17(21)22/h3-4,8-9,12H,1-2,5-7,10H2,(H,21,22).
What are the key properties of 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid?
1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 351.79 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126794675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).