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

C16H21NO3 — CID 103730603

IUPAC(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCC(C)(O)C2)o1
InChIInChI=1S/C16H21NO3/c1-11-9-13(11)14-5-3-12(20-14)4-6-15(18)17-8-7-16(2,19)10-17/h3-6,11,13,19H,7-10H2,1-2H3/b6-4+
InChIKeyWDCWNMSMZOQABR-GQCTYLIASA-N
MW275.35 g/mol
LogP2.40
Rot. Bonds3

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

(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (PubChem CID 103730603) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
PubChem CID103730603
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(/C=C/C(=O)N2CCC(C)(O)C2)o1
InChIInChI=1S/C16H21NO3/c1-11-9-13(11)14-5-3-12(20-14)4-6-15(18)17-8-7-16(2,19)10-17/h3-6,11,13,19H,7-10H2,1-2H3/b6-4+
InChIKeyWDCWNMSMZOQABR-GQCTYLIASA-N
XLogP2.40
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.40
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-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 79410754
ethyl 4-hydroxy-1-[(Z)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 129449374
1-(3-hydroxypyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 76977700
1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 76985371
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 102556517
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 51306370
(2R)-1-[(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 63001568
(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
N-methyl-N-[1-[3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enoyl]piperidin-4-yl]ethanesulfonamide
CID 72689467
(E)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 46560418
(E)-3-[5-(2-methylcyclopropyl)furan-2-yl]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46565538

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (CID 103730603) is (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is CC1CC1c1ccc(/C=C/C(=O)N2CCC(C)(O)C2)o1.
What is the InChIKey of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is WDCWNMSMZOQABR-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO3/c1-11-9-13(11)14-5-3-12(20-14)4-6-15(18)17-8-7-16(2,19)10-17/h3-6,11,13,19H,7-10H2,1-2H3/b6-4+.
What are the key properties of (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
(E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 275.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 103730603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).