(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

C15H21NO2 — CID 7303051

IUPAC(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2C[C@@H](C)C[C@H](C)C2)o1
InChIInChI=1S/C15H21NO2/c1-11-8-12(2)10-16(9-11)15(17)7-6-14-5-4-13(3)18-14/h4-7,11-12H,8-10H2,1-3H3/b7-6+/t11-,12-/m0/s1
InChIKeyQXBTWHIKAPGJQH-KZQRZKTQSA-N
MW247.34 g/mol
LogP3.11
Rot. Bonds2

About (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one

(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (PubChem CID 7303051) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
PubChem CID7303051
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
SMILESCc1ccc(/C=C/C(=O)N2C[C@@H](C)C[C@H](C)C2)o1
InChIInChI=1S/C15H21NO2/c1-11-8-12(2)10-16(9-11)15(17)7-6-14-5-4-13(3)18-14/h4-7,11-12H,8-10H2,1-3H3/b7-6+/t11-,12-/m0/s1
InChIKeyQXBTWHIKAPGJQH-KZQRZKTQSA-N
XLogP3.11
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-(azepan-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 874177
3-(5-methylfuran-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 4198718
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one;hydrochloride
CID 91941429
3-[1-[3-(5-methylfuran-2-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937489
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
(E)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 43416155
1-(4-ethylpiperazin-4-ium-1-yl)-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 4746082
(E)-3-(5-methylfuran-2-yl)-1-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674119
(E)-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26757311
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 26072627
(E)-3-(5-methylfuran-2-yl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26267131

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one (CID 7303051) is (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is Cc1ccc(/C=C/C(=O)N2C[C@@H](C)C[C@H](C)C2)o1.
What is the InChIKey of (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
The InChIKey is QXBTWHIKAPGJQH-KZQRZKTQSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-8-12(2)10-16(9-11)15(17)7-6-14-5-4-13(3)18-14/h4-7,11-12H,8-10H2,1-3H3/b7-6+/t11-,12-/m0/s1.
What are the key properties of (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one?
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one has a molecular weight of 247.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one is sourced from PubChem (CID 7303051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).