3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

C14H18BrNO3 — CID 76943987

IUPAC3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)o1)N1CCCC1CCCO
InChIInChI=1S/C14H18BrNO3/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2
InChIKeyHOHVCRXHTWESDI-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.82
Rot. Bonds5

About 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one

3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 76943987) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID76943987
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Br)o1)N1CCCC1CCCO
InChIInChI=1S/C14H18BrNO3/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2
InChIKeyHOHVCRXHTWESDI-UHFFFAOYSA-N
XLogP2.82
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-2-yl]acetic acid
CID 61010089
3-(5-chlorothiophen-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76943965
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76943941
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 79028986
3-(3,5-dichlorophenyl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76944035
1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-3-(3-methylphenyl)prop-2-en-1-one
CID 76944034
5-bromo-N-[2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 62468460
(E)-3-(5-bromofuran-2-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 93040535
(E)-1-[2-(hydroxymethyl)piperidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 43421204
1-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 167912648
(E)-3-(2-bromophenyl)-1-[2-(2-hydroxyethyl)piperidin-1-yl]prop-2-en-1-one
CID 60743174
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 76943987) is 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is O=C(C=Cc1ccc(Br)o1)N1CCCC1CCCO.
What is the InChIKey of 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is HOHVCRXHTWESDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c15-13-7-5-12(19-13)6-8-14(18)16-9-1-3-11(16)4-2-10-17/h5-8,11,17H,1-4,9-10H2.
What are the key properties of 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one?
3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 328.21 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-1-[2-(3-hydroxypropyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 76943987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).