(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

C12H14BrNO3 — CID 93040535

IUPAC(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](O)C1
InChIInChI=1S/C12H14BrNO3/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+/t9-/m0/s1
InChIKeyHCHHUAVOFQDNMM-DNQSNQRASA-N
MW300.15 g/mol
LogP2.04
Rot. Bonds2

About (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one

(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 93040535) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
PubChem CID93040535
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](O)C1
InChIInChI=1S/C12H14BrNO3/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+/t9-/m0/s1
InChIKeyHCHHUAVOFQDNMM-DNQSNQRASA-N
XLogP2.04
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.04
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

(E)-1-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 51114762
(E)-1-[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-(5-bromofuran-2-yl)prop-2-en-1-one
CID 34737784
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
(E)-3-(4-aminophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 113290831
(E)-3-(4-fluorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415694
(E)-3-(4-chlorophenyl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 43415670
3-[5-(4-bromophenyl)thiophen-2-yl]-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 78846065
3-(1,3-benzoxazol-2-yl)-1-(3-hydroxypiperidin-1-yl)prop-2-en-1-one
CID 74880499
3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943987
(E)-1-(3-hydroxypiperidin-1-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 43415765
(E)-1-[(3S)-3-hydroxypiperidin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 93040592

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one (CID 93040535) is (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1ccc(Br)o1)N1CCC[C@H](O)C1.
What is the InChIKey of (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
The InChIKey is HCHHUAVOFQDNMM-DNQSNQRASA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-11-5-3-10(17-11)4-6-12(16)14-7-1-2-9(15)8-14/h3-6,9,15H,1-2,7-8H2/b6-4+/t9-/m0/s1.
What are the key properties of (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 300.15 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 93040535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).