(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one

C12H16N2O2 — CID 82234987

IUPAC(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H16N2O2/c13-10-3-1-7-14(9-10)12(15)6-5-11-4-2-8-16-11/h2,4-6,8,10H,1,3,7,9,13H2/b6-5+
InChIKeyRXXJEESTLCXQGK-AATRIKPKSA-N
MW220.27 g/mol
LogP1.24
Rot. Bonds2

About (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one

(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 82234987) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
PubChem CID82234987
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
SMILESNC1CCCN(C(=O)/C=C/c2ccco2)C1
InChIInChI=1S/C12H16N2O2/c13-10-3-1-7-14(9-10)12(15)6-5-11-4-2-8-16-11/h2,4-6,8,10H,1,3,7,9,13H2/b6-5+
InChIKeyRXXJEESTLCXQGK-AATRIKPKSA-N
XLogP1.24
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidin-3-yl]acetic acid
CID 77104443
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
1-[(E)-3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007276
(E)-3-(furan-2-yl)-1-[3-(methylamino)pyrrolidin-1-yl]prop-2-en-1-one
CID 81469240
(E)-1-[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 86265827
(E)-3-(furan-2-yl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 112627186
1-(3-aminopiperidin-1-yl)-3-(2,6-difluorophenyl)prop-2-en-1-one;hydrochloride
CID 126774517
(E)-3-(furan-2-yl)-1-[(3S)-3-(triazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 124892451
methyl 1-[3-(furan-2-yl)prop-2-enoyl]pyrrolidine-3-carboxylate
CID 78968036
(E)-1-[(3R)-3-aminopiperidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 102978536
(E)-3-(furan-2-yl)-1-(3-pyrimidin-4-yloxypiperidin-1-yl)prop-2-en-1-one
CID 122161040
3-(furan-2-yl)-1-(4-methylpiperazin-1-yl)prop-2-en-1-one
CID 963828

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one (CID 82234987) is (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one is NC1CCCN(C(=O)/C=C/c2ccco2)C1.
What is the InChIKey of (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is RXXJEESTLCXQGK-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-10-3-1-7-14(9-10)12(15)6-5-11-4-2-8-16-11/h2,4-6,8,10H,1,3,7,9,13H2/b6-5+.
What are the key properties of (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-aminopiperidin-1-yl)-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 82234987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).