(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C26H41NO2 — CID 11269561

IUPAC(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESC=CCCC[C@H]1NC(=O)C[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H41NO2/c1-9-10-11-12-23-24(15-25(28)27-23)29-19(8)26-21(17(4)5)13-20(16(2)3)14-22(26)18(6)7/h9,13-14,16-19,23-24H,1,10-12,15H2,2-8H3,(H,27,28)/t19-,23+,24+/m0/s1
InChIKeyLICSBRWDMQHLSY-WUMKDDEVSA-N
MW399.62 g/mol
LogP6.75
Rot. Bonds10

About (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 11269561) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID11269561
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESC=CCCC[C@H]1NC(=O)C[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C26H41NO2/c1-9-10-11-12-23-24(15-25(28)27-23)29-19(8)26-21(17(4)5)13-20(16(2)3)14-22(26)18(6)7/h9,13-14,16-19,23-24H,1,10-12,15H2,2-8H3,(H,27,28)/t19-,23+,24+/m0/s1
InChIKeyLICSBRWDMQHLSY-WUMKDDEVSA-N
XLogP6.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-Tert-butyl-2,6-dimethylphenyl)methyl 5-oxopyrrolidine-2-carboxylate
CID 2998411
N-[(2R,4R)-1,4-dimethoxy-4-phenylbutan-2-yl]dodecanamide
CID 10872865
[1-(Cyclopentylamino)-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 3930073
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
(1R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15458255
1-[2-(2,5-Dimethylphenyl)-5-methylmorpholin-4-yl]-3-piperidin-4-ylpropan-1-one
CID 120150956
[(1S,2R)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-pyrrolidin-2-yl]propanoyl]amino]-1-phenylpropyl] 2,2,2-trifluoroacetate
CID 117668338
(2S)-N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
CID 156899565
N-[(E)-4-aminobut-2-enyl]-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
CID 166794462
N-(4-aminobut-2-enyl)-3-(3,3-difluoro-1H-2-benzofuran-5-yl)-2-methoxypropanamide
CID 166794464
N-[(3R,5S)-2-oxo-5-phenyloxolan-3-yl]dodecanamide
CID 72163646
CID 135016220
CID 135016220

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 11269561) is (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is C=CCCC[C@H]1NC(=O)C[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is LICSBRWDMQHLSY-WUMKDDEVSA-N. The full InChI is InChI=1S/C26H41NO2/c1-9-10-11-12-23-24(15-25(28)27-23)29-19(8)26-21(17(4)5)13-20(16(2)3)14-22(26)18(6)7/h9,13-14,16-19,23-24H,1,10-12,15H2,2-8H3,(H,27,28)/t19-,23+,24+/m0/s1.
What are the key properties of (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 399.62 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-pent-4-enyl-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 11269561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).