(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one

C24H29N3O5 — CID 178167496

IUPAC(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one
SMILESC=CC(=O)N1CCN(C(Cc2ccccc2)C(=O)N2CC[C@H]3COC(=O)[C@H]32)C(O)C12CC2
InChIInChI=1S/C24H29N3O5/c1-2-19(28)27-13-12-25(23(31)24(27)9-10-24)18(14-16-6-4-3-5-7-16)21(29)26-11-8-17-15-32-22(30)20(17)26/h2-7,17-18,20,23,31H,1,8-15H2/t17-,18?,20-,23?/m0/s1
InChIKeySAUUJUPBGQIKPE-YMGHUDQASA-N
MW439.51 g/mol
LogP0.55
Rot. Bonds5

About (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one

(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one (PubChem CID 178167496) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one.

Molecular Properties

Compound Name(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one
PubChem CID178167496
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one
SMILESC=CC(=O)N1CCN(C(Cc2ccccc2)C(=O)N2CC[C@H]3COC(=O)[C@H]32)C(O)C12CC2
InChIInChI=1S/C24H29N3O5/c1-2-19(28)27-13-12-25(23(31)24(27)9-10-24)18(14-16-6-4-3-5-7-16)21(29)26-11-8-17-15-32-22(30)20(17)26/h2-7,17-18,20,23,31H,1,8-15H2/t17-,18?,20-,23?/m0/s1
InChIKeySAUUJUPBGQIKPE-YMGHUDQASA-N
XLogP0.55
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one with MolForge

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Related Compounds

methyl 3-[(2S)-2-(8-oxo-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178167480
(2S)-1-[(2S)-2-[(3S)-3-(2-methylpropyl)-2-oxo-4-prop-2-enoylpiperazin-1-yl]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 178168143
2-[(2R)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
CID 23376206
N-(1-benzofuran-2-ylmethyl)-2-methyl-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172889121
1-[(3S)-3-benzylmorpholin-4-yl]prop-2-en-1-one
CID 14320533
N-[1-[(3aS,6aR)-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrol-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 142154220
2-[1-(2-methylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2912759
(3aS,7aS)-2-[(2R)-1-[(2S)-2-methylpiperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 6582908
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-3-phenylpropan-1-one
CID 117045939
1-[(2S,3aS,7aS)-2-phenyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]prop-2-en-1-one
CID 126831927
[2-phenyl-1-[(1-prop-2-enoylpyrrolidin-2-yl)methylcarbamoylamino]ethyl]boronic acid
CID 142596388
[(1R)-2-phenyl-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methylcarbamoylamino]ethyl]boronic acid
CID 142596603

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one?
The IUPAC name of (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one (CID 178167496) is (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one.
What is the SMILES notation for (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one?
The canonical SMILES for (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one is C=CC(=O)N1CCN(C(Cc2ccccc2)C(=O)N2CC[C@H]3COC(=O)[C@H]32)C(O)C12CC2.
What is the InChIKey of (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one?
The InChIKey is SAUUJUPBGQIKPE-YMGHUDQASA-N. The full InChI is InChI=1S/C24H29N3O5/c1-2-19(28)27-13-12-25(23(31)24(27)9-10-24)18(14-16-6-4-3-5-7-16)21(29)26-11-8-17-15-32-22(30)20(17)26/h2-7,17-18,20,23,31H,1,8-15H2/t17-,18?,20-,23?/m0/s1.
What are the key properties of (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one?
(3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one has a molecular weight of 439.51 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-[(2S)-2-(8-hydroxy-4-prop-2-enoyl-4,7-diazaspiro[2.5]octan-7-yl)-3-phenylpropanoyl]-3,3a,4,6a-tetrahydro-2H-furo[3,4-b]pyrrol-6-one is sourced from PubChem (CID 178167496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).