(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

C15H18N2O3 — CID 102978534

IUPAC(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESN[C@@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H18N2O3/c16-12-2-1-7-17(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10,16H2/b6-4+/t12-/m1/s1
InChIKeyATWQJYFSYGITIU-FVOPLDGLSA-N
MW274.32 g/mol
LogP1.38
Rot. Bonds2

About (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 102978534) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID102978534
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESN[C@@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H18N2O3/c16-12-2-1-7-17(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10,16H2/b6-4+/t12-/m1/s1
InChIKeyATWQJYFSYGITIU-FVOPLDGLSA-N
XLogP1.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.38
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)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
ethyl 1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 5350759
ethyl (3S)-1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidine-3-carboxylate
CID 885010
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 103598334
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]prop-2-en-1-one
CID 122257809
1-(3-aminopiperidin-1-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 126795120
1-(3-aminoazepan-1-yl)-2-(1,3-benzodioxol-5-yl)ethanone;hydrochloride
CID 154896938

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 102978534) is (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is N[C@@H]1CCCN(C(=O)/C=C/c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is ATWQJYFSYGITIU-FVOPLDGLSA-N. The full InChI is InChI=1S/C15H18N2O3/c16-12-2-1-7-17(9-12)15(18)6-4-11-3-5-13-14(8-11)20-10-19-13/h3-6,8,12H,1-2,7,9-10,16H2/b6-4+/t12-/m1/s1.
What are the key properties of (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 274.32 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 102978534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).