(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

C17H23NO3 — CID 43421204

IUPAC(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCCCC2CO)o1
InChIInChI=1S/C17H23NO3/c1-12-10-15(12)16-7-5-14(21-16)6-8-17(20)18-9-3-2-4-13(18)11-19/h5-8,12-13,15,19H,2-4,9-11H2,1H3/b8-6+
InChIKeySXIOPSCPODQSFA-SOFGYWHQSA-N
MW289.37 g/mol
LogP2.79
Rot. Bonds4

About (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (PubChem CID 43421204) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
PubChem CID43421204
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCCCC2CO)o1
InChIInChI=1S/C17H23NO3/c1-12-10-15(12)16-7-5-14(21-16)6-8-17(20)18-9-3-2-4-13(18)11-19/h5-8,12-13,15,19H,2-4,9-11H2,1H3/b8-6+
InChIKeySXIOPSCPODQSFA-SOFGYWHQSA-N
XLogP2.79
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 52.79
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

1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
(2R)-1-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 63001568
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]prop-2-en-1-one
CID 124838922
N-methyl-N-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]piperidin-4-yl]ethanesulfonamide
CID 72689467
1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985371
(E)-1-[2-(hydroxymethyl)azepan-1-yl]-3-phenylprop-2-en-1-one
CID 116635920
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
3-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359155
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 43237027
(E)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoate
CID 7131871

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (CID 43421204) is (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is CC1CC1c1ccc(/C=C/C(=O)N2CCCCC2CO)o1.
What is the InChIKey of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is SXIOPSCPODQSFA-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-10-15(12)16-7-5-14(21-16)6-8-17(20)18-9-3-2-4-13(18)11-19/h5-8,12-13,15,19H,2-4,9-11H2,1H3/b8-6+.
What are the key properties of (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 289.37 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 43421204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).