1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

C15H19NO4 — CID 79410754

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(C=CC(=O)N2C[C@@H](O)[C@@H](O)C2)o1
InChIInChI=1S/C15H19NO4/c1-9-6-11(9)14-4-2-10(20-14)3-5-15(19)16-7-12(17)13(18)8-16/h2-5,9,11-13,17-18H,6-8H2,1H3/t9?,11?,12-,13+
InChIKeyGCTSUKIXTCDWDL-VXQVPQEFSA-N
MW277.32 g/mol
LogP0.98
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (PubChem CID 79410754) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
PubChem CID79410754
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
SMILESCC1CC1c1ccc(C=CC(=O)N2C[C@@H](O)[C@@H](O)C2)o1
InChIInChI=1S/C15H19NO4/c1-9-6-11(9)14-4-2-10(20-14)3-5-15(19)16-7-12(17)13(18)8-16/h2-5,9,11-13,17-18H,6-8H2,1H3/t9?,11?,12-,13+
InChIKeyGCTSUKIXTCDWDL-VXQVPQEFSA-N
XLogP0.98
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 103730603
(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
(E)-1-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one
CID 102556517
(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]-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46565538
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
(Z)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 99115950
(E)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-(5-methylfuran-2-yl)prop-2-en-1-one
CID 7303051

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one (CID 79410754) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is CC1CC1c1ccc(C=CC(=O)N2C[C@@H](O)[C@@H](O)C2)o1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
The InChIKey is GCTSUKIXTCDWDL-VXQVPQEFSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-6-11(9)14-4-2-10(20-14)3-5-15(19)16-7-12(17)13(18)8-16/h2-5,9,11-13,17-18H,6-8H2,1H3/t9?,11?,12-,13+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one has a molecular weight of 277.32 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 79410754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).