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

C25H41NO3 — CID 10905530

IUPAC(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CC(=O)N[C@H]2CCCCO)c(C(C)C)c1
InChIInChI=1S/C25H41NO3/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)29-23-14-24(28)26-22(23)10-8-9-11-27/h12-13,15-18,22-23,27H,8-11,14H2,1-7H3,(H,26,28)/t18-,22-,23+/m0/s1
InChIKeyYPECLNMCDNUMOP-OFAXGOBFSA-N
MW403.61 g/mol
LogP5.55
Rot. Bonds10

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

(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (PubChem CID 10905530) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
PubChem CID10905530
Molecular FormulaC25H41NO3
Molecular Weight403.61 g/mol
Exact Mass403.31
IUPAC Name(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
SMILESCC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CC(=O)N[C@H]2CCCCO)c(C(C)C)c1
InChIInChI=1S/C25H41NO3/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)29-23-14-24(28)26-22(23)10-8-9-11-27/h12-13,15-18,22-23,27H,8-11,14H2,1-7H3,(H,26,28)/t18-,22-,23+/m0/s1
InChIKeyYPECLNMCDNUMOP-OFAXGOBFSA-N
XLogP5.55
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
(4S,5R)-5-(cyclohexylmethyl)-4-phenylmethoxypyrrolidin-2-one
CID 15458698
(4R,5R)-5-prop-2-enyl-4-[1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 101419339
(2R)-5-amino-2-[(R)-3-benzyloxytetradecanoylamino]pentan-1-ol
CID 11476040
N-(5-amino-1-hydroxypentan-2-yl)-3-phenylmethoxytetradecanamide
CID 21069646
(2R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
CID 57553483
(3R)-N-[(2R)-1-hydroxyhexan-2-yl]-3-phenylmethoxytetradecanamide
CID 57584242
(1R,2R,5S,6R)-6-hydroxy-1-methoxy-1-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2,5-dimethyl-6-phenylhexan-3-one
CID 58195240
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanamide
CID 58490990
(2R,3R)-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-3-methoxy-2-methyl-3-[(2S)-1-methylpyrrolidin-2-yl]propanamide
CID 59306026
(5S)-5-[(1S,3S)-1-hydroxy-4-methyl-3-(phenylmethoxymethyl)pentyl]pyrrolidin-2-one
CID 59336239

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The IUPAC name of (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one (CID 10905530) is (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is CC(C)c1cc(C(C)C)c([C@H](C)O[C@@H]2CC(=O)N[C@H]2CCCCO)c(C(C)C)c1.
What is the InChIKey of (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
The InChIKey is YPECLNMCDNUMOP-OFAXGOBFSA-N. The full InChI is InChI=1S/C25H41NO3/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)29-23-14-24(28)26-22(23)10-8-9-11-27/h12-13,15-18,22-23,27H,8-11,14H2,1-7H3,(H,26,28)/t18-,22-,23+/m0/s1.
What are the key properties of (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one?
(4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one has a molecular weight of 403.61 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(4-hydroxybutyl)-4-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one is sourced from PubChem (CID 10905530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).