(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

C25H39NO2 — CID 10643833

IUPAC(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESC=CCC[C@@H]1NC(=O)C[C@@H]1O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H39NO2/c1-9-10-11-22-23(14-24(27)26-22)28-18(8)25-20(16(4)5)12-19(15(2)3)13-21(25)17(6)7/h9,12-13,15-18,22-23H,1,10-11,14H2,2-8H3,(H,26,27)/t18-,22+,23+/m1/s1
InChIKeyMKFOXRZYCGFKJH-LEOXJPRUSA-N
MW385.59 g/mol
LogP6.36
Rot. Bonds9

About (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one

(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 10643833) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID10643833
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESC=CCC[C@@H]1NC(=O)C[C@@H]1O[C@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H39NO2/c1-9-10-11-22-23(14-24(27)26-22)28-18(8)25-20(16(4)5)12-19(15(2)3)13-21(25)17(6)7/h9,12-13,15-18,22-23H,1,10-11,14H2,2-8H3,(H,26,27)/t18-,22+,23+/m1/s1
InChIKeyMKFOXRZYCGFKJH-LEOXJPRUSA-N
XLogP6.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
(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
N-[[5-ethyl-6-[2-methyl-5-(trifluoromethyl)phenyl]oxan-2-yl]methyl]pentanamide
CID 143454308

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 10643833) is (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is C=CCC[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 (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is MKFOXRZYCGFKJH-LEOXJPRUSA-N. The full InChI is InChI=1S/C25H39NO2/c1-9-10-11-22-23(14-24(27)26-22)28-18(8)25-20(16(4)5)12-19(15(2)3)13-21(25)17(6)7/h9,12-13,15-18,22-23H,1,10-11,14H2,2-8H3,(H,26,27)/t18-,22+,23+/m1/s1.
What are the key properties of (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 385.59 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 10643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).